REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vt4_1_A DATA FIRST_RESID 40 DATA SEQUENCE WEAGMSLLMA LVVLLIVAGN VLVIAAIGST QRLQTLTNLF ITSLACADLV DATA SEQUENCE VGLLVVPFGA TLVVRGTWLW GSFLcELWTS LDVLCVTASI ETLCVIAIDR DATA SEQUENCE YLAITSPFRY QSLMTRARAK VIICTVWAIS ALVSFLPIMM HWWRDEDPQA DATA SEQUENCE LKcYQDPGcc DFVTNRAYAI ASSIISFYIP LLIMIFVALR VYREAKEQIX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXREHKAL DATA SEQUENCE KTLGIIMGVF TLCWLPFFLV NIVNVFNRDL VPDWLFVAFN WLGYANSAMN DATA SEQUENCE PIIYCRSPDF RKAFKRLLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 40 W HA 0.000 nan 4.660 nan 0.000 0.303 40 W C 0.000 176.514 176.519 -0.009 0.000 1.175 40 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 40 W CB 0.000 29.461 29.460 0.002 0.000 1.126 41 E N 1.123 121.424 120.200 0.168 0.000 2.086 41 E HA 0.011 4.355 4.350 -0.010 0.000 0.190 41 E C 2.183 178.803 176.600 0.035 0.000 0.975 41 E CA 1.197 57.651 56.400 0.089 0.000 0.813 41 E CB 0.277 30.014 29.700 0.061 0.000 0.768 41 E HN 0.042 nan 8.360 nan 0.000 0.457 42 A N 1.121 123.946 122.820 0.008 0.000 1.858 42 A HA -0.108 4.205 4.320 -0.010 0.000 0.216 42 A C 2.384 179.957 177.584 -0.018 0.000 1.190 42 A CA 1.885 53.913 52.037 -0.016 0.000 0.617 42 A CB -1.399 17.580 19.000 -0.035 0.000 0.827 42 A HN 0.432 nan 8.150 nan 0.000 0.443 43 G N -0.574 108.205 108.800 -0.035 0.000 2.586 43 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.218 43 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.218 43 G C 1.530 176.441 174.900 0.019 0.000 1.216 43 G CA 1.607 46.688 45.100 -0.032 0.000 0.786 43 G HN 0.315 nan 8.290 nan 0.000 0.583 44 M N 1.075 120.712 119.600 0.063 0.000 2.082 44 M HA -0.079 4.395 4.480 -0.010 0.000 0.258 44 M C 2.837 179.154 176.300 0.027 0.000 1.069 44 M CA 1.481 56.822 55.300 0.069 0.000 1.102 44 M CB -1.448 31.207 32.600 0.092 0.000 1.336 44 M HN 0.229 nan 8.290 nan 0.000 0.404 45 S N 0.841 116.548 115.700 0.011 0.000 2.370 45 S HA -0.140 4.324 4.470 -0.010 0.000 0.226 45 S C 1.870 176.463 174.600 -0.010 0.000 1.033 45 S CA 1.162 59.356 58.200 -0.011 0.000 1.011 45 S CB -0.448 62.743 63.200 -0.015 0.000 0.852 45 S HN 0.350 nan 8.310 nan 0.000 0.457 46 L N 1.576 122.796 121.223 -0.006 0.000 1.994 46 L HA 0.008 4.342 4.340 -0.010 0.000 0.208 46 L C 2.125 178.997 176.870 0.004 0.000 1.071 46 L CA 1.429 56.266 54.840 -0.006 0.000 0.745 46 L CB -0.883 41.169 42.059 -0.012 0.000 0.892 46 L HN 0.266 nan 8.230 nan 0.000 0.431 47 L N -0.903 120.329 121.223 0.014 0.000 2.021 47 L HA -0.292 4.042 4.340 -0.010 0.000 0.215 47 L C 2.385 179.278 176.870 0.039 0.000 1.074 47 L CA 2.104 56.962 54.840 0.030 0.000 0.760 47 L CB -0.551 41.536 42.059 0.046 0.000 0.889 47 L HN 0.302 nan 8.230 nan 0.000 0.433 48 M N -0.894 118.721 119.600 0.025 0.000 2.159 48 M HA -0.087 4.387 4.480 -0.010 0.000 0.263 48 M C 2.292 178.594 176.300 0.004 0.000 1.063 48 M CA 1.704 57.010 55.300 0.010 0.000 1.110 48 M CB -1.685 30.880 32.600 -0.059 0.000 1.374 48 M HN 0.460 nan 8.290 nan 0.000 0.411 49 A N -0.836 121.981 122.820 -0.005 0.000 2.209 49 A HA 0.056 4.370 4.320 -0.010 0.000 0.212 49 A C 2.066 179.656 177.584 0.010 0.000 1.158 49 A CA 0.783 52.817 52.037 -0.005 0.000 0.742 49 A CB -0.490 18.503 19.000 -0.012 0.000 0.790 49 A HN 0.492 nan 8.150 nan 0.000 0.472 50 L N -0.823 120.412 121.223 0.021 0.000 2.781 50 L HA 0.032 4.366 4.340 -0.010 0.000 0.245 50 L C 2.046 178.940 176.870 0.040 0.000 1.118 50 L CA 0.217 55.071 54.840 0.023 0.000 0.918 50 L CB 0.335 42.403 42.059 0.014 0.000 1.246 50 L HN 0.267 nan 8.230 nan 0.000 0.526 51 V N -2.453 117.501 119.914 0.067 0.000 2.255 51 V HA -0.248 3.865 4.120 -0.010 0.000 0.247 51 V C 2.326 178.468 176.094 0.079 0.000 1.051 51 V CA 1.728 64.083 62.300 0.093 0.000 1.018 51 V CB -1.119 30.803 31.823 0.165 0.000 0.641 51 V HN 0.176 nan 8.190 nan 0.000 0.445 52 V N 0.415 120.376 119.914 0.077 0.000 2.282 52 V HA -0.279 3.835 4.120 -0.010 0.000 0.249 52 V C 2.525 178.642 176.094 0.039 0.000 1.057 52 V CA 2.514 64.847 62.300 0.056 0.000 1.032 52 V CB -0.794 31.055 31.823 0.043 0.000 0.645 52 V HN 0.553 nan 8.190 nan 0.000 0.447 53 L N -0.371 120.870 121.223 0.030 0.000 1.970 53 L HA -0.170 4.164 4.340 -0.010 0.000 0.212 53 L C 2.274 179.155 176.870 0.019 0.000 1.071 53 L CA 1.934 56.786 54.840 0.020 0.000 0.751 53 L CB -0.570 41.496 42.059 0.013 0.000 0.889 53 L HN 0.193 nan 8.230 nan 0.000 0.432 54 L N -0.890 120.345 121.223 0.019 0.000 2.043 54 L HA -0.288 4.045 4.340 -0.010 0.000 0.212 54 L C 2.516 179.396 176.870 0.016 0.000 1.075 54 L CA 1.770 56.617 54.840 0.011 0.000 0.752 54 L CB -0.507 41.561 42.059 0.015 0.000 0.891 54 L HN 0.368 nan 8.230 nan 0.000 0.432 55 I N -1.479 119.114 120.570 0.037 0.000 2.233 55 I HA -0.222 3.942 4.170 -0.010 0.000 0.243 55 I C 2.369 178.516 176.117 0.050 0.000 1.093 55 I CA 0.840 62.170 61.300 0.049 0.000 1.380 55 I CB -0.142 37.896 38.000 0.064 0.000 1.067 55 I HN -0.040 nan 8.210 nan 0.000 0.413 56 V N 0.826 120.766 119.914 0.045 0.000 2.283 56 V HA -0.229 3.885 4.120 -0.010 0.000 0.243 56 V C 2.647 178.767 176.094 0.043 0.000 1.039 56 V CA 2.001 64.329 62.300 0.046 0.000 1.016 56 V CB -0.900 30.946 31.823 0.039 0.000 0.650 56 V HN 0.463 nan 8.190 nan 0.000 0.449 57 A N 0.383 123.220 122.820 0.028 0.000 1.902 57 A HA -0.078 4.235 4.320 -0.010 0.000 0.217 57 A C 2.368 179.962 177.584 0.016 0.000 1.181 57 A CA 1.927 53.977 52.037 0.022 0.000 0.623 57 A CB -1.181 17.823 19.000 0.008 0.000 0.818 57 A HN 0.542 nan 8.150 nan 0.000 0.443 58 G N -0.598 108.200 108.800 -0.003 0.000 2.422 58 G HA2 -0.202 3.751 3.960 -0.010 0.000 0.218 58 G HA3 -0.202 3.751 3.960 -0.010 0.000 0.218 58 G C 1.443 176.367 174.900 0.040 0.000 1.140 58 G CA 0.917 45.996 45.100 -0.034 0.000 0.775 58 G HN 0.561 nan 8.290 nan 0.000 0.545 59 N N 0.086 118.831 118.700 0.076 0.000 2.368 59 N HA -0.030 4.704 4.740 -0.010 0.000 0.176 59 N C 2.293 177.885 175.510 0.138 0.000 1.021 59 N CA 0.521 53.648 53.050 0.127 0.000 0.888 59 N CB 0.158 38.719 38.487 0.123 0.000 0.995 59 N HN 0.117 nan 8.380 nan 0.000 0.437 60 V N 1.690 121.667 119.914 0.105 0.000 2.469 60 V HA -0.188 3.925 4.120 -0.010 0.000 0.251 60 V C 2.298 178.473 176.094 0.135 0.000 1.064 60 V CA 1.166 63.527 62.300 0.102 0.000 1.066 60 V CB -0.296 31.572 31.823 0.075 0.000 0.667 60 V HN 0.171 nan 8.190 nan 0.000 0.461 61 L N -0.767 120.546 121.223 0.151 0.000 2.095 61 L HA -0.030 4.304 4.340 -0.010 0.000 0.204 61 L C 2.328 179.443 176.870 0.408 0.000 1.080 61 L CA 1.524 56.502 54.840 0.231 0.000 0.759 61 L CB -0.396 41.746 42.059 0.138 0.000 0.914 61 L HN 0.106 nan 8.230 nan 0.000 0.439 62 V N -0.444 119.720 119.914 0.417 0.000 2.343 62 V HA -0.320 3.794 4.120 -0.010 0.000 0.247 62 V C 2.426 178.726 176.094 0.343 0.000 1.051 62 V CA 2.053 64.663 62.300 0.518 0.000 1.036 62 V CB -0.363 31.724 31.823 0.441 0.000 0.654 62 V HN 0.342 nan 8.190 nan 0.000 0.451 63 I N 0.126 120.838 120.570 0.237 0.000 2.163 63 I HA -0.284 3.879 4.170 -0.010 0.000 0.243 63 I C 2.580 178.773 176.117 0.127 0.000 1.085 63 I CA 1.708 63.103 61.300 0.159 0.000 1.347 63 I CB -0.441 37.632 38.000 0.123 0.000 1.044 63 I HN 0.304 nan 8.210 nan 0.000 0.408 64 A N 0.270 123.172 122.820 0.138 0.000 1.930 64 A HA -0.103 4.211 4.320 -0.010 0.000 0.217 64 A C 2.499 180.126 177.584 0.072 0.000 1.175 64 A CA 1.567 53.662 52.037 0.097 0.000 0.627 64 A CB -0.819 18.243 19.000 0.103 0.000 0.815 64 A HN 0.436 nan 8.150 nan 0.000 0.443 65 A N 0.219 123.106 122.820 0.110 0.000 1.883 65 A HA -0.129 4.185 4.320 -0.010 0.000 0.217 65 A C 2.061 179.577 177.584 -0.112 0.000 1.186 65 A CA 1.623 53.648 52.037 -0.019 0.000 0.624 65 A CB -0.666 18.296 19.000 -0.063 0.000 0.822 65 A HN 0.492 nan 8.150 nan 0.000 0.444 66 I N -0.383 120.158 120.570 -0.049 0.000 2.567 66 I HA -0.165 3.999 4.170 -0.010 0.000 0.257 66 I C 2.256 178.332 176.117 -0.068 0.000 1.184 66 I CA 0.998 62.243 61.300 -0.091 0.000 1.451 66 I CB -0.246 37.756 38.000 0.003 0.000 1.089 66 I HN 0.419 nan 8.210 nan 0.000 0.441 67 G N -1.019 107.763 108.800 -0.029 0.000 3.088 67 G HA2 0.043 3.996 3.960 -0.010 0.000 0.217 67 G HA3 0.043 3.996 3.960 -0.010 0.000 0.217 67 G C 1.346 176.226 174.900 -0.034 0.000 1.159 67 G CA 0.113 45.199 45.100 -0.024 0.000 0.760 67 G HN 0.265 nan 8.290 nan 0.000 0.550 68 S N 0.121 115.791 115.700 -0.051 0.000 2.612 68 S HA 0.066 4.530 4.470 -0.010 0.000 0.193 68 S C 1.091 175.644 174.600 -0.078 0.000 0.898 68 S CA 0.155 58.323 58.200 -0.053 0.000 0.872 68 S CB -0.271 62.902 63.200 -0.046 0.000 0.843 68 S HN 0.221 nan 8.310 nan 0.000 0.611 69 T N 3.823 118.308 114.554 -0.114 0.000 2.695 69 T HA 0.015 4.359 4.350 -0.010 0.000 0.264 69 T C 0.803 175.426 174.700 -0.129 0.000 0.993 69 T CA 0.258 62.277 62.100 -0.135 0.000 1.248 69 T CB -0.008 68.738 68.868 -0.204 0.000 0.946 69 T HN 0.300 nan 8.240 nan 0.000 0.526 70 Q N 1.837 121.580 119.800 -0.095 0.000 2.291 70 Q HA -0.115 4.219 4.340 -0.010 0.000 0.206 70 Q C 2.437 178.380 176.000 -0.094 0.000 0.976 70 Q CA 0.750 56.503 55.803 -0.084 0.000 0.875 70 Q CB -0.025 28.676 28.738 -0.062 0.000 0.927 70 Q HN 0.523 nan 8.270 nan 0.000 0.450 71 R N 0.664 121.101 120.500 -0.105 0.000 2.285 71 R HA -0.064 4.270 4.340 -0.010 0.000 0.213 71 R C 1.060 177.270 176.300 -0.150 0.000 1.068 71 R CA 0.705 56.739 56.100 -0.110 0.000 1.004 71 R CB 0.130 30.367 30.300 -0.105 0.000 0.873 71 R HN 0.308 nan 8.270 nan 0.000 0.467 72 L N 0.700 121.805 121.223 -0.197 0.000 2.728 72 L HA 0.197 4.531 4.340 -0.010 0.000 0.238 72 L C 0.073 176.833 176.870 -0.182 0.000 1.143 72 L CA 0.052 54.734 54.840 -0.264 0.000 0.937 72 L CB 0.521 42.311 42.059 -0.449 0.000 1.225 72 L HN 0.111 nan 8.230 nan 0.000 0.507 73 Q N 1.353 121.075 119.800 -0.130 0.000 2.503 73 Q HA 0.190 4.524 4.340 -0.010 0.000 0.227 73 Q C -0.138 175.810 176.000 -0.086 0.000 1.109 73 Q CA -0.131 55.612 55.803 -0.099 0.000 0.922 73 Q CB 0.882 29.571 28.738 -0.082 0.000 1.249 73 Q HN 0.193 nan 8.270 nan 0.000 0.530 74 T N -2.232 112.269 114.554 -0.088 0.000 2.901 74 T HA 0.419 4.762 4.350 -0.010 0.000 0.293 74 T C 1.016 175.649 174.700 -0.113 0.000 1.084 74 T CA -0.868 61.187 62.100 -0.076 0.000 1.008 74 T CB 0.864 69.700 68.868 -0.054 0.000 1.170 74 T HN 0.383 nan 8.240 nan 0.000 0.509 75 L N 0.633 121.786 121.223 -0.116 0.000 1.990 75 L HA -0.157 4.177 4.340 -0.010 0.000 0.213 75 L C 3.071 179.711 176.870 -0.385 0.000 1.072 75 L CA 2.126 56.821 54.840 -0.242 0.000 0.755 75 L CB -1.299 40.689 42.059 -0.119 0.000 0.889 75 L HN 0.853 nan 8.230 nan 0.000 0.432 76 T N -0.314 114.154 114.554 -0.144 0.000 2.685 76 T HA -0.205 4.139 4.350 -0.010 0.000 0.268 76 T C 1.652 176.329 174.700 -0.038 0.000 1.034 76 T CA 1.781 63.872 62.100 -0.016 0.000 1.149 76 T CB -0.349 68.566 68.868 0.078 0.000 0.860 76 T HN 0.309 nan 8.240 nan 0.000 0.449 77 N N 0.889 119.552 118.700 -0.062 0.000 2.381 77 N HA 0.086 4.820 4.740 -0.010 0.000 0.182 77 N C 1.775 177.264 175.510 -0.035 0.000 1.025 77 N CA 0.444 53.482 53.050 -0.021 0.000 0.888 77 N CB -0.426 38.047 38.487 -0.024 0.000 0.965 77 N HN 0.372 nan 8.380 nan 0.000 0.438 78 L N -0.391 120.741 121.223 -0.151 0.000 2.046 78 L HA -0.122 4.211 4.340 -0.010 0.000 0.208 78 L C 1.713 178.587 176.870 0.006 0.000 1.077 78 L CA 0.971 55.729 54.840 -0.136 0.000 0.747 78 L CB -0.357 41.536 42.059 -0.277 0.000 0.896 78 L HN 0.024 nan 8.230 nan 0.000 0.432 79 F N -0.444 119.544 119.950 0.064 0.000 2.134 79 F HA -0.224 4.297 4.527 -0.010 0.000 0.299 79 F C 2.442 178.291 175.800 0.081 0.000 1.097 79 F CA 0.638 58.679 58.000 0.069 0.000 1.264 79 F CB -0.852 38.177 39.000 0.049 0.000 1.001 79 F HN -0.031 nan 8.300 nan 0.000 0.479 80 I N -0.026 120.689 120.570 0.241 0.000 2.264 80 I HA -0.267 3.897 4.170 -0.010 0.000 0.248 80 I C 2.181 178.412 176.117 0.190 0.000 1.111 80 I CA 1.586 62.995 61.300 0.181 0.000 1.382 80 I CB -1.797 36.247 38.000 0.073 0.000 1.060 80 I HN 0.163 nan 8.210 nan 0.000 0.418 81 T N -0.415 114.240 114.554 0.168 0.000 2.904 81 T HA -0.105 4.239 4.350 -0.010 0.000 0.267 81 T C 2.115 176.935 174.700 0.200 0.000 1.059 81 T CA 1.493 63.690 62.100 0.162 0.000 1.137 81 T CB -0.078 68.856 68.868 0.110 0.000 0.879 81 T HN 0.285 nan 8.240 nan 0.000 0.467 82 S N 0.881 116.732 115.700 0.252 0.000 2.368 82 S HA -0.025 4.439 4.470 -0.010 0.000 0.224 82 S C 1.948 176.760 174.600 0.353 0.000 1.029 82 S CA 0.466 58.881 58.200 0.359 0.000 0.988 82 S CB -0.394 63.055 63.200 0.415 0.000 0.838 82 S HN 0.225 nan 8.310 nan 0.000 0.462 83 L N 1.848 123.221 121.223 0.249 0.000 2.131 83 L HA 0.155 4.489 4.340 -0.010 0.000 0.210 83 L C 2.442 179.443 176.870 0.218 0.000 1.092 83 L CA 1.895 56.851 54.840 0.193 0.000 0.759 83 L CB -1.299 40.861 42.059 0.168 0.000 0.903 83 L HN 0.388 nan 8.230 nan 0.000 0.435 84 A N -2.551 120.406 122.820 0.228 0.000 2.067 84 A HA -0.115 4.199 4.320 -0.010 0.000 0.217 84 A C 2.320 180.021 177.584 0.194 0.000 1.156 84 A CA 1.168 53.331 52.037 0.210 0.000 0.683 84 A CB -0.953 18.173 19.000 0.211 0.000 0.808 84 A HN 0.548 nan 8.150 nan 0.000 0.455 85 C N -1.275 118.158 119.300 0.222 0.000 2.505 85 C HA 0.213 4.667 4.460 -0.010 0.000 0.279 85 C C 3.228 178.385 174.990 0.278 0.000 1.316 85 C CA 0.401 59.534 59.018 0.192 0.000 1.720 85 C CB -1.067 26.743 27.740 0.117 0.000 2.050 85 C HN 0.711 nan 8.230 nan 0.000 0.493 86 A N 1.125 124.206 122.820 0.434 0.000 1.917 86 A HA -0.270 4.044 4.320 -0.010 0.000 0.219 86 A C 1.704 179.431 177.584 0.240 0.000 1.182 86 A CA 2.532 54.805 52.037 0.393 0.000 0.633 86 A CB -0.601 18.526 19.000 0.211 0.000 0.819 86 A HN 0.544 nan 8.150 nan 0.000 0.448 87 D N -0.975 119.549 120.400 0.206 0.000 2.137 87 D HA -0.041 4.593 4.640 -0.010 0.000 0.202 87 D C 1.798 178.178 176.300 0.134 0.000 0.970 87 D CA 0.596 54.696 54.000 0.167 0.000 0.837 87 D CB -0.351 40.547 40.800 0.163 0.000 0.981 87 D HN 0.248 nan 8.370 nan 0.000 0.475 88 L N 0.680 121.982 121.223 0.131 0.000 2.043 88 L HA -0.159 4.175 4.340 -0.010 0.000 0.212 88 L C 2.252 179.176 176.870 0.091 0.000 1.075 88 L CA 1.323 56.223 54.840 0.100 0.000 0.752 88 L CB -0.632 41.481 42.059 0.090 0.000 0.891 88 L HN -0.076 nan 8.230 nan 0.000 0.432 89 V N -1.512 118.468 119.914 0.111 0.000 2.358 89 V HA -0.256 3.857 4.120 -0.010 0.000 0.246 89 V C 2.483 178.626 176.094 0.081 0.000 1.047 89 V CA 1.469 63.829 62.300 0.100 0.000 1.035 89 V CB -0.459 31.443 31.823 0.132 0.000 0.658 89 V HN 0.301 nan 8.190 nan 0.000 0.452 90 V N 1.074 121.036 119.914 0.080 0.000 2.392 90 V HA -0.197 3.917 4.120 -0.010 0.000 0.249 90 V C 2.563 178.653 176.094 -0.006 0.000 1.059 90 V CA 2.186 64.501 62.300 0.025 0.000 1.051 90 V CB -1.355 30.509 31.823 0.068 0.000 0.658 90 V HN 0.619 nan 8.190 nan 0.000 0.455 91 G N -1.057 107.765 108.800 0.038 0.000 2.464 91 G HA2 -0.056 3.897 3.960 -0.010 0.000 0.217 91 G HA3 -0.056 3.897 3.960 -0.010 0.000 0.217 91 G C 1.488 176.412 174.900 0.040 0.000 1.138 91 G CA 0.492 45.613 45.100 0.035 0.000 0.793 91 G HN 0.486 nan 8.290 nan 0.000 0.539 92 L N -1.109 120.148 121.223 0.056 0.000 2.500 92 L HA 0.387 4.720 4.340 -0.010 0.000 0.219 92 L C 2.305 179.241 176.870 0.111 0.000 1.057 92 L CA 0.173 55.051 54.840 0.063 0.000 0.854 92 L CB 0.159 42.253 42.059 0.059 0.000 1.078 92 L HN 0.126 nan 8.230 nan 0.000 0.480 93 L N -2.280 119.025 121.223 0.137 0.000 2.519 93 L HA 0.112 4.446 4.340 -0.010 0.000 0.194 93 L C 2.180 179.255 176.870 0.341 0.000 1.072 93 L CA 0.032 55.011 54.840 0.232 0.000 0.845 93 L CB -0.212 41.928 42.059 0.135 0.000 1.138 93 L HN -0.140 nan 8.230 nan 0.000 0.487 94 V N -0.128 119.908 119.914 0.203 0.000 2.229 94 V HA -0.215 3.899 4.120 -0.010 0.000 0.243 94 V C 2.368 178.601 176.094 0.232 0.000 1.042 94 V CA 1.690 64.128 62.300 0.230 0.000 1.000 94 V CB -0.261 31.484 31.823 -0.130 0.000 0.637 94 V HN 0.135 nan 8.190 nan 0.000 0.446 95 V N 0.545 120.390 119.914 -0.115 0.000 2.295 95 V HA -0.140 3.973 4.120 -0.010 0.000 0.246 95 V C 0.101 176.252 176.094 0.095 0.000 1.049 95 V CA 2.517 64.708 62.300 -0.183 0.000 1.024 95 V CB -1.705 29.989 31.823 -0.215 0.000 0.648 95 V HN 0.503 nan 8.190 nan 0.000 0.447 96 P HA -0.142 nan 4.420 nan 0.000 0.215 96 P C 1.583 178.803 177.300 -0.134 0.000 1.157 96 P CA 1.658 64.727 63.100 -0.051 0.000 0.868 96 P CB -0.123 31.475 31.700 -0.170 0.000 0.788 97 F N -0.409 119.473 119.950 -0.112 0.000 2.186 97 F HA -0.007 4.514 4.527 -0.010 0.000 0.299 97 F C 2.599 178.286 175.800 -0.187 0.000 1.090 97 F CA 1.619 59.422 58.000 -0.328 0.000 1.307 97 F CB -1.496 37.111 39.000 -0.655 0.000 1.019 97 F HN -0.072 nan 8.300 nan 0.000 0.489 98 G N -0.212 108.730 108.800 0.237 0.000 2.442 98 G HA2 -0.258 3.695 3.960 -0.010 0.000 0.219 98 G HA3 -0.258 3.695 3.960 -0.010 0.000 0.219 98 G C 1.890 177.115 174.900 0.541 0.000 1.141 98 G CA 0.911 46.292 45.100 0.469 0.000 0.763 98 G HN 0.450 nan 8.290 nan 0.000 0.554 99 A N 0.945 124.048 122.820 0.472 0.000 1.877 99 A HA -0.077 4.236 4.320 -0.010 0.000 0.216 99 A C 2.695 180.382 177.584 0.171 0.000 1.186 99 A CA 2.909 55.150 52.037 0.340 0.000 0.620 99 A CB -1.279 17.854 19.000 0.221 0.000 0.822 99 A HN 0.596 nan 8.150 nan 0.000 0.443 100 T N -1.675 112.942 114.554 0.104 0.000 2.759 100 T HA -0.176 4.168 4.350 -0.010 0.000 0.269 100 T C 1.741 176.494 174.700 0.088 0.000 1.042 100 T CA 1.608 63.750 62.100 0.070 0.000 1.140 100 T CB -0.483 68.453 68.868 0.113 0.000 0.864 100 T HN 0.248 nan 8.240 nan 0.000 0.455 101 L N 1.328 122.645 121.223 0.156 0.000 2.007 101 L HA 0.135 4.468 4.340 -0.010 0.000 0.205 101 L C 2.691 179.695 176.870 0.224 0.000 1.073 101 L CA 1.378 56.349 54.840 0.218 0.000 0.744 101 L CB -0.825 41.437 42.059 0.338 0.000 0.898 101 L HN 0.170 nan 8.230 nan 0.000 0.435 102 V N -1.020 119.064 119.914 0.283 0.000 2.332 102 V HA -0.268 3.846 4.120 -0.010 0.000 0.248 102 V C 2.430 178.592 176.094 0.113 0.000 1.055 102 V CA 1.650 64.089 62.300 0.232 0.000 1.038 102 V CB -0.616 31.361 31.823 0.255 0.000 0.651 102 V HN 0.353 nan 8.190 nan 0.000 0.450 103 V N -0.332 119.629 119.914 0.077 0.000 2.256 103 V HA -0.110 4.003 4.120 -0.010 0.000 0.240 103 V C 2.526 178.636 176.094 0.028 0.000 1.036 103 V CA 1.588 63.905 62.300 0.027 0.000 1.008 103 V CB -0.674 31.150 31.823 0.002 0.000 0.648 103 V HN 0.380 nan 8.190 nan 0.000 0.453 104 R N 0.316 120.830 120.500 0.022 0.000 2.293 104 R HA -0.051 4.283 4.340 -0.010 0.000 0.219 104 R C 1.793 178.109 176.300 0.026 0.000 1.091 104 R CA 0.954 57.055 56.100 0.002 0.000 1.004 104 R CB -0.771 29.506 30.300 -0.038 0.000 0.865 104 R HN 0.737 nan 8.270 nan 0.000 0.469 105 G N 0.285 109.124 108.800 0.064 0.000 2.184 105 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.264 105 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.264 105 G C 0.212 175.175 174.900 0.105 0.000 0.975 105 G CA 0.876 46.028 45.100 0.086 0.000 0.642 105 G HN 0.398 nan 8.290 nan 0.000 0.536 106 T N -0.762 113.853 114.554 0.102 0.000 2.889 106 T HA 0.441 4.785 4.350 -0.010 0.000 0.315 106 T C -1.278 173.516 174.700 0.157 0.000 1.291 106 T CA -0.535 61.641 62.100 0.127 0.000 1.028 106 T CB 1.567 70.473 68.868 0.063 0.000 1.235 106 T HN 0.449 nan 8.240 nan 0.000 0.491 107 W N 5.099 126.430 121.300 0.052 0.000 2.356 107 W HA 0.345 4.999 4.660 -0.009 0.000 0.311 107 W C -0.541 175.975 176.519 -0.004 0.000 1.328 107 W CA -0.401 56.981 57.345 0.062 0.000 1.251 107 W CB 0.375 29.894 29.460 0.098 0.000 1.280 107 W HN 0.627 nan 8.180 nan 0.000 0.524 108 L N 5.803 126.489 121.223 -0.895 0.000 2.693 108 L HA 0.076 4.410 4.340 -0.010 0.000 0.235 108 L C 0.571 176.804 176.870 -1.061 0.000 1.127 108 L CA 0.183 54.471 54.840 -0.919 0.000 0.914 108 L CB 0.072 41.474 42.059 -1.096 0.000 1.193 108 L HN 0.512 nan 8.230 nan 0.000 0.502 109 W N 0.167 121.003 121.300 -0.773 0.000 2.870 109 W HA 0.516 5.170 4.660 -0.011 0.000 0.358 109 W C 1.029 177.681 176.519 0.223 0.000 1.043 109 W CA 0.119 57.318 57.345 -0.244 0.000 1.692 109 W CB 0.641 29.893 29.460 -0.346 0.000 1.100 109 W HN 0.028 nan 8.180 nan 0.000 0.557 110 G N 0.764 109.874 108.800 0.517 0.000 2.692 110 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.686 110 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.686 110 G C 0.690 175.912 174.900 0.537 0.000 1.243 110 G CA -0.291 45.090 45.100 0.469 0.000 0.782 110 G HN 0.223 nan 8.290 nan 0.000 0.625 111 S N 0.121 116.029 115.700 0.347 0.000 2.402 111 S HA -0.061 4.402 4.470 -0.010 0.000 0.229 111 S C 2.051 176.770 174.600 0.199 0.000 1.021 111 S CA 1.981 60.319 58.200 0.230 0.000 0.974 111 S CB -0.229 63.102 63.200 0.217 0.000 0.800 111 S HN 1.454 nan 8.310 nan 0.000 0.484 112 F N 2.491 122.524 119.950 0.138 0.000 2.113 112 F HA 0.133 4.653 4.527 -0.011 0.000 0.297 112 F C 1.932 177.781 175.800 0.081 0.000 1.103 112 F CA 1.087 59.142 58.000 0.091 0.000 1.248 112 F CB -0.403 38.646 39.000 0.081 0.000 0.999 112 F HN 0.115 nan 8.300 nan 0.000 0.475 113 L N -0.497 120.810 121.223 0.140 0.000 2.131 113 L HA -0.262 4.071 4.340 -0.010 0.000 0.210 113 L C 2.825 179.694 176.870 -0.002 0.000 1.092 113 L CA 1.197 56.064 54.840 0.045 0.000 0.759 113 L CB -0.850 41.386 42.059 0.295 0.000 0.903 113 L HN 0.489 nan 8.230 nan 0.000 0.435 114 c N 0.571 119.119 118.600 -0.087 0.000 2.429 114 c HA -0.165 4.398 4.570 -0.010 0.000 0.277 114 c C 2.529 176.402 174.090 -0.361 0.000 1.262 114 c CA 1.231 57.190 56.329 -0.616 0.000 1.733 114 c CB -0.556 41.434 42.510 -0.868 0.000 2.010 114 c HN 0.533 nan 8.230 nan 0.000 0.483 115 E N -0.054 119.951 120.200 -0.325 0.000 2.158 115 E HA -0.105 4.238 4.350 -0.010 0.000 0.191 115 E C 1.923 178.269 176.600 -0.425 0.000 0.982 115 E CA 0.738 56.920 56.400 -0.365 0.000 0.823 115 E CB -0.241 29.320 29.700 -0.231 0.000 0.766 115 E HN 0.573 nan 8.360 nan 0.000 0.468 116 L N 0.350 121.252 121.223 -0.535 0.000 2.027 116 L HA -0.120 4.213 4.340 -0.010 0.000 0.206 116 L C 1.998 178.734 176.870 -0.223 0.000 1.074 116 L CA 1.681 56.250 54.840 -0.452 0.000 0.745 116 L CB -0.630 41.070 42.059 -0.599 0.000 0.898 116 L HN 0.254 nan 8.230 nan 0.000 0.433 117 W N 0.418 121.490 121.300 -0.379 0.000 2.335 117 W HA -0.248 4.406 4.660 -0.010 0.000 0.311 117 W C 2.355 178.690 176.519 -0.307 0.000 1.213 117 W CA 2.680 59.843 57.345 -0.303 0.000 1.274 117 W CB -0.822 28.471 29.460 -0.279 0.000 1.148 117 W HN 0.111 nan 8.180 nan 0.000 0.498 118 T N -0.004 114.215 114.554 -0.557 0.000 2.788 118 T HA -0.197 4.147 4.350 -0.010 0.000 0.268 118 T C 2.011 176.301 174.700 -0.683 0.000 1.044 118 T CA 1.839 63.401 62.100 -0.898 0.000 1.139 118 T CB -0.651 67.611 68.868 -1.010 0.000 0.867 118 T HN 0.117 nan 8.240 nan 0.000 0.454 119 S N 1.242 116.688 115.700 -0.423 0.000 2.353 119 S HA -0.029 4.435 4.470 -0.010 0.000 0.222 119 S C 2.011 176.555 174.600 -0.094 0.000 1.035 119 S CA 1.095 59.209 58.200 -0.144 0.000 1.025 119 S CB -0.491 62.775 63.200 0.110 0.000 0.902 119 S HN 0.376 nan 8.310 nan 0.000 0.440 120 L N 1.242 122.427 121.223 -0.063 0.000 2.083 120 L HA -0.135 4.199 4.340 -0.010 0.000 0.209 120 L C 2.440 179.200 176.870 -0.183 0.000 1.083 120 L CA 1.265 56.086 54.840 -0.031 0.000 0.752 120 L CB -0.590 41.471 42.059 0.003 0.000 0.899 120 L HN 0.285 nan 8.230 nan 0.000 0.433 121 D N 0.166 120.346 120.400 -0.367 0.000 2.117 121 D HA -0.142 4.492 4.640 -0.010 0.000 0.197 121 D C 2.137 178.246 176.300 -0.319 0.000 0.987 121 D CA 1.217 54.987 54.000 -0.383 0.000 0.829 121 D CB 0.154 40.556 40.800 -0.663 0.000 0.961 121 D HN 0.078 nan 8.370 nan 0.000 0.460 122 V N 0.942 120.646 119.914 -0.351 0.000 2.358 122 V HA -0.198 3.916 4.120 -0.010 0.000 0.246 122 V C 2.695 178.626 176.094 -0.272 0.000 1.047 122 V CA 1.265 63.400 62.300 -0.275 0.000 1.035 122 V CB -0.602 31.085 31.823 -0.226 0.000 0.658 122 V HN 0.204 nan 8.190 nan 0.000 0.452 123 L N 0.174 121.205 121.223 -0.320 0.000 1.997 123 L HA -0.248 4.086 4.340 -0.010 0.000 0.216 123 L C 2.436 179.138 176.870 -0.281 0.000 1.074 123 L CA 2.499 57.125 54.840 -0.356 0.000 0.763 123 L CB -0.911 40.932 42.059 -0.360 0.000 0.890 123 L HN 0.383 nan 8.230 nan 0.000 0.434 124 C N -1.996 117.197 119.300 -0.177 0.000 2.446 124 C HA -0.103 4.350 4.460 -0.010 0.000 0.277 124 C C 2.699 177.590 174.990 -0.165 0.000 1.275 124 C CA 0.762 59.709 59.018 -0.118 0.000 1.727 124 C CB -0.840 26.905 27.740 0.009 0.000 2.010 124 C HN 0.518 nan 8.230 nan 0.000 0.486 125 V N 0.908 120.689 119.914 -0.222 0.000 2.287 125 V HA -0.241 3.873 4.120 -0.010 0.000 0.248 125 V C 2.487 178.447 176.094 -0.223 0.000 1.053 125 V CA 2.622 64.737 62.300 -0.310 0.000 1.027 125 V CB -1.357 30.098 31.823 -0.613 0.000 0.646 125 V HN 0.593 nan 8.190 nan 0.000 0.447 126 T N 0.641 115.044 114.554 -0.253 0.000 2.652 126 T HA -0.198 4.145 4.350 -0.010 0.000 0.267 126 T C 2.094 176.583 174.700 -0.352 0.000 1.039 126 T CA 1.835 63.776 62.100 -0.264 0.000 1.153 126 T CB -0.548 68.165 68.868 -0.259 0.000 0.863 126 T HN 0.579 nan 8.240 nan 0.000 0.428 127 A N 1.322 123.853 122.820 -0.482 0.000 1.940 127 A HA -0.112 4.202 4.320 -0.010 0.000 0.219 127 A C 2.615 179.879 177.584 -0.534 0.000 1.176 127 A CA 2.017 53.624 52.037 -0.717 0.000 0.631 127 A CB -0.891 17.275 19.000 -1.391 0.000 0.814 127 A HN 0.442 nan 8.150 nan 0.000 0.446 128 S N -0.469 115.012 115.700 -0.365 0.000 2.348 128 S HA -0.161 4.303 4.470 -0.010 0.000 0.221 128 S C 1.879 176.198 174.600 -0.468 0.000 1.033 128 S CA 1.510 59.535 58.200 -0.292 0.000 1.010 128 S CB -0.422 62.736 63.200 -0.070 0.000 0.891 128 S HN 0.572 nan 8.310 nan 0.000 0.442 129 I N 1.987 122.265 120.570 -0.487 0.000 2.394 129 I HA -0.081 4.082 4.170 -0.010 0.000 0.251 129 I C 1.963 177.826 176.117 -0.423 0.000 1.136 129 I CA 1.250 62.196 61.300 -0.589 0.000 1.425 129 I CB -0.592 37.205 38.000 -0.339 0.000 1.079 129 I HN 0.251 nan 8.210 nan 0.000 0.425 130 E N -0.421 119.561 120.200 -0.363 0.000 2.047 130 E HA -0.181 4.163 4.350 -0.010 0.000 0.191 130 E C 2.034 178.441 176.600 -0.322 0.000 0.987 130 E CA 1.858 58.067 56.400 -0.319 0.000 0.799 130 E CB -0.230 29.285 29.700 -0.307 0.000 0.752 130 E HN 0.446 nan 8.360 nan 0.000 0.449 131 T N 1.569 115.917 114.554 -0.342 0.000 2.759 131 T HA -0.146 4.198 4.350 -0.010 0.000 0.269 131 T C 1.878 176.407 174.700 -0.284 0.000 1.042 131 T CA 0.840 62.761 62.100 -0.299 0.000 1.140 131 T CB -0.139 68.598 68.868 -0.219 0.000 0.864 131 T HN 0.089 nan 8.240 nan 0.000 0.455 132 L N 0.031 121.067 121.223 -0.312 0.000 2.093 132 L HA -0.073 4.261 4.340 -0.010 0.000 0.208 132 L C 2.900 179.628 176.870 -0.236 0.000 1.085 132 L CA 0.663 55.338 54.840 -0.274 0.000 0.755 132 L CB -0.621 41.205 42.059 -0.389 0.000 0.904 132 L HN 0.364 nan 8.230 nan 0.000 0.435 133 C N -0.694 118.451 119.300 -0.258 0.000 2.398 133 C HA -0.172 4.281 4.460 -0.010 0.000 0.276 133 C C 2.842 177.711 174.990 -0.201 0.000 1.222 133 C CA 0.872 59.764 59.018 -0.209 0.000 1.746 133 C CB -0.472 27.142 27.740 -0.210 0.000 2.039 133 C HN 0.344 nan 8.230 nan 0.000 0.470 134 V N 0.716 120.465 119.914 -0.275 0.000 2.343 134 V HA -0.223 3.891 4.120 -0.010 0.000 0.247 134 V C 2.086 177.967 176.094 -0.354 0.000 1.051 134 V CA 2.141 64.226 62.300 -0.357 0.000 1.036 134 V CB -0.534 30.950 31.823 -0.564 0.000 0.654 134 V HN 0.538 nan 8.190 nan 0.000 0.451 135 I N 0.337 120.720 120.570 -0.312 0.000 2.208 135 I HA -0.283 3.881 4.170 -0.010 0.000 0.245 135 I C 2.621 178.732 176.117 -0.010 0.000 1.097 135 I CA 1.550 62.794 61.300 -0.092 0.000 1.363 135 I CB -0.550 37.450 38.000 -0.001 0.000 1.051 135 I HN 0.308 nan 8.210 nan 0.000 0.413 136 A N 0.945 123.735 122.820 -0.050 0.000 1.855 136 A HA -0.165 4.148 4.320 -0.010 0.000 0.215 136 A C 2.290 179.889 177.584 0.025 0.000 1.191 136 A CA 1.489 53.516 52.037 -0.018 0.000 0.613 136 A CB -0.818 18.146 19.000 -0.059 0.000 0.829 136 A HN 0.352 nan 8.150 nan 0.000 0.442 137 I N -0.095 120.473 120.570 -0.004 0.000 2.226 137 I HA -0.268 3.895 4.170 -0.010 0.000 0.245 137 I C 2.283 178.491 176.117 0.152 0.000 1.100 137 I CA 1.898 63.232 61.300 0.056 0.000 1.374 137 I CB -0.365 37.634 38.000 -0.001 0.000 1.057 137 I HN 0.508 nan 8.210 nan 0.000 0.413 138 D N 0.621 121.100 120.400 0.131 0.000 2.092 138 D HA -0.217 4.416 4.640 -0.010 0.000 0.193 138 D C 2.363 178.785 176.300 0.204 0.000 0.994 138 D CA 1.452 55.608 54.000 0.261 0.000 0.828 138 D CB 0.108 41.130 40.800 0.370 0.000 0.963 138 D HN -0.018 nan 8.370 nan 0.000 0.450 139 R N -0.507 120.068 120.500 0.126 0.000 2.070 139 R HA -0.171 4.163 4.340 -0.010 0.000 0.233 139 R C 2.392 178.699 176.300 0.012 0.000 1.137 139 R CA 1.356 57.475 56.100 0.033 0.000 0.945 139 R CB -1.573 28.751 30.300 0.041 0.000 0.845 139 R HN 0.454 nan 8.270 nan 0.000 0.430 140 Y N 1.591 121.869 120.300 -0.037 0.000 2.151 140 Y HA -0.216 4.329 4.550 -0.010 0.000 0.284 140 Y C 2.112 177.996 175.900 -0.027 0.000 1.166 140 Y CA 1.683 59.756 58.100 -0.045 0.000 1.163 140 Y CB -0.371 38.061 38.460 -0.047 0.000 0.974 140 Y HN -0.032 nan 8.280 nan 0.000 0.511 141 L N -0.506 120.737 121.223 0.033 0.000 2.179 141 L HA -0.067 4.267 4.340 -0.010 0.000 0.208 141 L C 2.599 179.419 176.870 -0.084 0.000 1.096 141 L CA 0.802 55.644 54.840 0.003 0.000 0.779 141 L CB -0.762 41.440 42.059 0.239 0.000 0.922 141 L HN 0.312 nan 8.230 nan 0.000 0.443 142 A N -0.732 121.907 122.820 -0.302 0.000 2.239 142 A HA -0.039 4.275 4.320 -0.010 0.000 0.209 142 A C 1.961 179.305 177.584 -0.400 0.000 1.171 142 A CA 0.997 52.555 52.037 -0.799 0.000 0.768 142 A CB -0.347 17.940 19.000 -1.188 0.000 0.790 142 A HN 0.448 nan 8.150 nan 0.000 0.478 143 I N -1.069 119.325 120.570 -0.293 0.000 4.240 143 I HA 0.020 4.184 4.170 -0.010 0.000 0.331 143 I C 1.358 177.335 176.117 -0.234 0.000 1.381 143 I CA 1.128 62.288 61.300 -0.233 0.000 1.136 143 I CB 0.689 38.565 38.000 -0.206 0.000 1.137 143 I HN 0.417 nan 8.210 nan 0.000 0.411 144 T N -4.729 109.666 114.554 -0.264 0.000 3.080 144 T HA 0.245 4.588 4.350 -0.010 0.000 0.280 144 T C 0.517 175.149 174.700 -0.112 0.000 0.926 144 T CA -0.039 61.922 62.100 -0.232 0.000 0.883 144 T CB 0.271 68.887 68.868 -0.420 0.000 1.194 144 T HN 0.018 nan 8.240 nan 0.000 0.541 145 S N 2.214 117.874 115.700 -0.065 0.000 2.612 145 S HA 0.319 4.783 4.470 -0.010 0.000 0.203 145 S C -2.264 172.397 174.600 0.101 0.000 0.965 145 S CA -0.676 57.545 58.200 0.036 0.000 1.157 145 S CB 1.221 64.453 63.200 0.053 0.000 1.526 145 S HN 0.209 nan 8.310 nan 0.000 0.423 146 P HA -0.113 nan 4.420 nan 0.000 0.220 146 P C 1.262 178.671 177.300 0.182 0.000 1.148 146 P CA 0.760 63.915 63.100 0.091 0.000 0.803 146 P CB 0.032 31.750 31.700 0.030 0.000 0.782 147 F N 1.772 121.756 119.950 0.058 0.000 2.074 147 F HA -0.031 4.490 4.527 -0.011 0.000 0.293 147 F C 2.526 178.364 175.800 0.064 0.000 1.116 147 F CA 1.317 59.349 58.000 0.052 0.000 1.212 147 F CB -0.644 38.371 39.000 0.027 0.000 0.998 147 F HN -0.336 nan 8.300 nan 0.000 0.471 148 R N -1.159 119.405 120.500 0.106 0.000 2.139 148 R HA -0.257 4.077 4.340 -0.010 0.000 0.243 148 R C 2.186 178.450 176.300 -0.059 0.000 1.145 148 R CA 1.949 58.039 56.100 -0.016 0.000 0.976 148 R CB -0.984 29.379 30.300 0.105 0.000 0.866 148 R HN 0.497 nan 8.270 nan 0.000 0.449 149 Y N 1.569 121.824 120.300 -0.075 0.000 2.133 149 Y HA -0.228 4.316 4.550 -0.011 0.000 0.287 149 Y C 2.407 178.243 175.900 -0.106 0.000 1.134 149 Y CA 1.433 59.494 58.100 -0.065 0.000 1.133 149 Y CB 0.075 38.516 38.460 -0.032 0.000 0.987 149 Y HN -0.039 nan 8.280 nan 0.000 0.502 150 Q N 0.003 119.842 119.800 0.065 0.000 2.226 150 Q HA -0.147 4.187 4.340 -0.010 0.000 0.204 150 Q C 2.408 178.271 176.000 -0.228 0.000 0.975 150 Q CA 1.654 57.428 55.803 -0.050 0.000 0.866 150 Q CB -0.584 28.139 28.738 -0.025 0.000 0.915 150 Q HN 0.659 nan 8.270 nan 0.000 0.440 151 S N -0.341 115.143 115.700 -0.360 0.000 2.414 151 S HA 0.026 4.490 4.470 -0.010 0.000 0.227 151 S C 2.042 176.499 174.600 -0.238 0.000 1.022 151 S CA 0.434 58.424 58.200 -0.350 0.000 0.958 151 S CB -0.247 62.646 63.200 -0.512 0.000 0.797 151 S HN 0.232 nan 8.310 nan 0.000 0.493 152 L N -0.390 120.687 121.223 -0.244 0.000 2.221 152 L HA 0.376 4.710 4.340 -0.010 0.000 0.202 152 L C 1.097 177.831 176.870 -0.226 0.000 1.074 152 L CA 0.194 54.915 54.840 -0.198 0.000 0.795 152 L CB -0.260 41.701 42.059 -0.164 0.000 0.960 152 L HN 0.299 nan 8.230 nan 0.000 0.458 153 M N 1.448 120.826 119.600 -0.369 0.000 2.143 153 M HA 0.180 4.654 4.480 -0.010 0.000 0.348 153 M C 0.118 176.274 176.300 -0.240 0.000 1.375 153 M CA -0.010 55.068 55.300 -0.369 0.000 1.124 153 M CB 0.320 32.482 32.600 -0.730 0.000 1.669 153 M HN 0.168 nan 8.290 nan 0.000 0.469 154 T N 1.470 115.934 114.554 -0.149 0.000 2.858 154 T HA 0.581 4.924 4.350 -0.010 0.000 0.285 154 T C 0.901 175.547 174.700 -0.089 0.000 1.052 154 T CA -0.872 61.164 62.100 -0.106 0.000 1.009 154 T CB 1.370 70.188 68.868 -0.083 0.000 1.241 154 T HN 0.687 nan 8.240 nan 0.000 0.542 155 R N -0.333 120.121 120.500 -0.076 0.000 2.073 155 R HA 0.121 4.455 4.340 -0.010 0.000 0.229 155 R C 2.721 178.992 176.300 -0.048 0.000 1.120 155 R CA 1.193 57.248 56.100 -0.075 0.000 0.967 155 R CB -0.792 29.468 30.300 -0.066 0.000 0.862 155 R HN 0.778 nan 8.270 nan 0.000 0.436 156 A N 1.055 123.853 122.820 -0.038 0.000 1.902 156 A HA -0.188 4.126 4.320 -0.010 0.000 0.217 156 A C 2.102 179.681 177.584 -0.009 0.000 1.181 156 A CA 1.284 53.308 52.037 -0.021 0.000 0.623 156 A CB -0.359 18.628 19.000 -0.022 0.000 0.818 156 A HN 0.187 nan 8.150 nan 0.000 0.443 157 R N -0.763 119.727 120.500 -0.018 0.000 2.066 157 R HA -0.054 4.280 4.340 -0.010 0.000 0.232 157 R C 2.508 178.833 176.300 0.041 0.000 1.131 157 R CA 1.261 57.361 56.100 -0.001 0.000 0.955 157 R CB -0.426 29.857 30.300 -0.028 0.000 0.851 157 R HN 0.499 nan 8.270 nan 0.000 0.432 158 A N 1.201 124.042 122.820 0.034 0.000 1.908 158 A HA -0.233 4.081 4.320 -0.010 0.000 0.218 158 A C 1.894 179.575 177.584 0.161 0.000 1.181 158 A CA 1.637 53.743 52.037 0.115 0.000 0.627 158 A CB -0.340 18.601 19.000 -0.100 0.000 0.818 158 A HN 0.255 nan 8.150 nan 0.000 0.445 159 K N -0.625 119.820 120.400 0.074 0.000 2.057 159 K HA -0.064 4.250 4.320 -0.010 0.000 0.207 159 K C 1.888 178.545 176.600 0.096 0.000 1.049 159 K CA 1.312 57.648 56.287 0.082 0.000 0.931 159 K CB -0.397 32.124 32.500 0.034 0.000 0.714 159 K HN 0.292 nan 8.250 nan 0.000 0.440 160 V N 1.894 121.851 119.914 0.072 0.000 2.287 160 V HA -0.281 3.833 4.120 -0.010 0.000 0.248 160 V C 2.154 178.301 176.094 0.088 0.000 1.053 160 V CA 1.822 64.161 62.300 0.066 0.000 1.027 160 V CB -0.384 31.464 31.823 0.041 0.000 0.646 160 V HN 0.272 nan 8.190 nan 0.000 0.447 161 I N -0.613 120.024 120.570 0.111 0.000 2.264 161 I HA -0.278 3.886 4.170 -0.010 0.000 0.248 161 I C 2.250 178.441 176.117 0.124 0.000 1.111 161 I CA 1.719 63.083 61.300 0.107 0.000 1.382 161 I CB -0.379 37.702 38.000 0.135 0.000 1.060 161 I HN 0.238 nan 8.210 nan 0.000 0.418 162 I N 0.022 120.719 120.570 0.211 0.000 2.163 162 I HA -0.360 3.803 4.170 -0.010 0.000 0.243 162 I C 2.536 178.836 176.117 0.306 0.000 1.085 162 I CA 1.435 62.897 61.300 0.271 0.000 1.347 162 I CB -0.334 37.856 38.000 0.317 0.000 1.044 162 I HN 0.379 nan 8.210 nan 0.000 0.408 163 C N -0.186 119.244 119.300 0.217 0.000 2.457 163 C HA -0.105 4.349 4.460 -0.010 0.000 0.278 163 C C 2.940 178.029 174.990 0.165 0.000 1.309 163 C CA 1.112 60.250 59.018 0.200 0.000 1.735 163 C CB -1.107 26.698 27.740 0.108 0.000 1.992 163 C HN 0.503 nan 8.230 nan 0.000 0.493 164 T N 1.120 115.737 114.554 0.105 0.000 2.684 164 T HA -0.171 4.173 4.350 -0.010 0.000 0.267 164 T C 1.870 176.593 174.700 0.038 0.000 1.036 164 T CA 1.725 63.860 62.100 0.059 0.000 1.148 164 T CB -0.378 68.509 68.868 0.032 0.000 0.863 164 T HN 0.355 nan 8.240 nan 0.000 0.436 165 V N -0.362 119.565 119.914 0.021 0.000 2.295 165 V HA -0.176 3.938 4.120 -0.010 0.000 0.246 165 V C 2.101 178.132 176.094 -0.106 0.000 1.049 165 V CA 1.531 63.781 62.300 -0.084 0.000 1.024 165 V CB -0.638 31.089 31.823 -0.160 0.000 0.648 165 V HN 0.600 nan 8.190 nan 0.000 0.447 166 W N -0.200 121.076 121.300 -0.040 0.000 2.388 166 W HA -0.057 4.597 4.660 -0.010 0.000 0.294 166 W C 2.567 179.059 176.519 -0.045 0.000 1.212 166 W CA 1.537 58.856 57.345 -0.043 0.000 1.271 166 W CB -0.586 28.866 29.460 -0.014 0.000 1.126 166 W HN 0.198 nan 8.180 nan 0.000 0.535 167 A N 0.542 123.476 122.820 0.189 0.000 1.851 167 A HA -0.227 4.087 4.320 -0.010 0.000 0.216 167 A C 1.859 179.465 177.584 0.037 0.000 1.195 167 A CA 2.031 54.133 52.037 0.108 0.000 0.622 167 A CB -1.138 17.912 19.000 0.083 0.000 0.831 167 A HN 0.256 nan 8.150 nan 0.000 0.444 168 I N 0.072 120.641 120.570 -0.003 0.000 2.248 168 I HA -0.280 3.884 4.170 -0.010 0.000 0.248 168 I C 2.663 178.728 176.117 -0.087 0.000 1.107 168 I CA 1.536 62.810 61.300 -0.044 0.000 1.373 168 I CB -0.330 37.632 38.000 -0.065 0.000 1.055 168 I HN 0.259 nan 8.210 nan 0.000 0.418 169 S N 0.679 116.301 115.700 -0.129 0.000 2.355 169 S HA -0.128 4.336 4.470 -0.010 0.000 0.222 169 S C 2.304 176.762 174.600 -0.238 0.000 1.031 169 S CA 1.276 59.347 58.200 -0.214 0.000 0.993 169 S CB -0.372 62.626 63.200 -0.337 0.000 0.859 169 S HN 0.552 nan 8.310 nan 0.000 0.453 170 A N 1.612 124.322 122.820 -0.183 0.000 1.902 170 A HA -0.076 4.238 4.320 -0.010 0.000 0.217 170 A C 2.088 179.623 177.584 -0.083 0.000 1.181 170 A CA 1.388 53.272 52.037 -0.254 0.000 0.623 170 A CB -0.845 18.213 19.000 0.096 0.000 0.818 170 A HN 0.385 nan 8.150 nan 0.000 0.443 171 L N 0.449 121.658 121.223 -0.023 0.000 1.991 171 L HA -0.208 4.126 4.340 -0.010 0.000 0.221 171 L C 2.459 179.307 176.870 -0.038 0.000 1.079 171 L CA 2.864 57.697 54.840 -0.012 0.000 0.778 171 L CB -0.611 41.442 42.059 -0.010 0.000 0.893 171 L HN 0.505 nan 8.230 nan 0.000 0.437 172 V N -2.935 116.943 119.914 -0.060 0.000 3.573 172 V HA 0.083 4.197 4.120 -0.010 0.000 0.270 172 V C 1.728 177.798 176.094 -0.041 0.000 1.221 172 V CA 1.255 63.533 62.300 -0.036 0.000 1.163 172 V CB -0.593 31.204 31.823 -0.044 0.000 0.847 172 V HN 0.675 nan 8.190 nan 0.000 0.468 173 S N -1.156 114.472 115.700 -0.119 0.000 3.039 173 S HA 0.251 4.714 4.470 -0.010 0.000 0.251 173 S C 1.655 176.201 174.600 -0.090 0.000 1.064 173 S CA 0.477 58.584 58.200 -0.154 0.000 0.822 173 S CB -0.731 62.267 63.200 -0.336 0.000 0.802 173 S HN 0.436 nan 8.310 nan 0.000 0.519 174 F N 1.924 121.834 119.950 -0.067 0.000 2.113 174 F HA 0.134 4.654 4.527 -0.011 0.000 0.297 174 F C 2.380 178.113 175.800 -0.111 0.000 1.103 174 F CA 0.886 58.831 58.000 -0.093 0.000 1.248 174 F CB -0.219 38.741 39.000 -0.068 0.000 0.999 174 F HN 0.154 nan 8.300 nan 0.000 0.475 175 L N -0.206 121.066 121.223 0.082 0.000 2.056 175 L HA -0.120 4.213 4.340 -0.010 0.000 0.207 175 L C -0.704 176.016 176.870 -0.249 0.000 1.078 175 L CA 1.216 56.010 54.840 -0.077 0.000 0.749 175 L CB -1.545 40.451 42.059 -0.105 0.000 0.901 175 L HN 0.022 nan 8.230 nan 0.000 0.433 176 P HA -0.132 nan 4.420 nan 0.000 0.223 176 P C 1.752 179.048 177.300 -0.006 0.000 1.151 176 P CA 1.207 64.165 63.100 -0.238 0.000 0.787 176 P CB 0.093 31.909 31.700 0.192 0.000 0.788 177 I N -0.542 120.040 120.570 0.019 0.000 2.286 177 I HA -0.175 3.989 4.170 -0.010 0.000 0.245 177 I C 2.237 178.311 176.117 -0.072 0.000 1.104 177 I CA 1.571 62.877 61.300 0.010 0.000 1.397 177 I CB -0.765 37.147 38.000 -0.147 0.000 1.072 177 I HN 0.033 nan 8.210 nan 0.000 0.417 178 M N -0.597 118.932 119.600 -0.118 0.000 2.374 178 M HA -0.100 4.373 4.480 -0.010 0.000 0.264 178 M C 1.744 177.947 176.300 -0.161 0.000 1.067 178 M CA 1.716 56.923 55.300 -0.155 0.000 1.103 178 M CB -0.599 31.954 32.600 -0.078 0.000 1.402 178 M HN 0.123 nan 8.290 nan 0.000 0.444 179 M N -0.142 119.362 119.600 -0.160 0.000 2.431 179 M HA 0.169 4.643 4.480 -0.010 0.000 0.237 179 M C -0.299 176.166 176.300 0.275 0.000 1.130 179 M CA 0.163 55.461 55.300 -0.004 0.000 1.002 179 M CB -0.407 31.975 32.600 -0.364 0.000 1.524 179 M HN 0.336 nan 8.290 nan 0.000 0.482 180 H N -3.146 115.996 119.070 0.121 0.000 2.861 180 H HA -0.214 4.335 4.556 -0.011 0.000 0.289 180 H C 0.141 175.488 175.328 0.031 0.000 1.176 180 H CA 0.666 56.716 56.048 0.004 0.000 1.146 180 H CB -1.807 27.884 29.762 -0.118 0.000 1.330 180 H HN 0.575 nan 8.280 nan 0.000 0.379 181 W N 0.987 122.319 121.300 0.053 0.000 2.525 181 W HA -0.098 4.562 4.660 0.000 0.000 0.259 181 W C 2.209 178.682 176.519 -0.076 0.000 1.253 181 W CA 1.057 58.423 57.345 0.035 0.000 1.262 181 W CB -0.783 28.773 29.460 0.159 0.000 1.122 181 W HN 0.623 nan 8.180 nan 0.000 0.607 182 W N 0.669 121.857 121.300 -0.187 0.000 2.658 182 W HA 0.191 4.845 4.660 -0.010 0.000 0.263 182 W C 0.416 176.782 176.519 -0.256 0.000 1.274 182 W CA -0.244 56.706 57.345 -0.658 0.000 1.343 182 W CB -1.186 27.700 29.460 -0.957 0.000 1.106 182 W HN -0.270 nan 8.180 nan 0.000 0.615 183 R N 2.121 122.106 120.500 -0.858 0.000 2.590 183 R HA 0.061 4.394 4.340 -0.010 0.000 0.274 183 R C -0.354 175.823 176.300 -0.205 0.000 1.061 183 R CA 0.017 55.636 56.100 -0.803 0.000 1.081 183 R CB 0.490 30.148 30.300 -1.069 0.000 0.984 183 R HN -0.171 nan 8.270 nan 0.000 0.448 184 D N 0.325 120.738 120.400 0.021 0.000 2.440 184 D HA 0.085 4.718 4.640 -0.010 0.000 0.258 184 D C 0.599 176.931 176.300 0.053 0.000 1.092 184 D CA -0.331 53.691 54.000 0.036 0.000 1.016 184 D CB 1.159 41.977 40.800 0.031 0.000 1.141 184 D HN 0.383 nan 8.370 nan 0.000 0.552 185 E N -0.177 120.028 120.200 0.008 0.000 2.307 185 E HA 0.021 4.365 4.350 -0.010 0.000 0.195 185 E C -0.291 176.297 176.600 -0.020 0.000 0.975 185 E CA 0.114 56.514 56.400 -0.000 0.000 0.878 185 E CB -0.027 29.665 29.700 -0.012 0.000 0.845 185 E HN 0.438 nan 8.360 nan 0.000 0.488 186 D N 2.704 123.082 120.400 -0.035 0.000 2.629 186 D HA -0.081 4.552 4.640 -0.010 0.000 0.228 186 D C -1.562 174.692 176.300 -0.076 0.000 1.127 186 D CA -0.701 53.268 54.000 -0.052 0.000 0.855 186 D CB 0.404 41.170 40.800 -0.056 0.000 1.180 186 D HN -0.040 nan 8.370 nan 0.000 0.484 187 P HA -0.155 nan 4.420 nan 0.000 0.218 187 P C 1.310 178.558 177.300 -0.086 0.000 1.149 187 P CA 1.133 64.198 63.100 -0.058 0.000 0.817 187 P CB 0.311 31.989 31.700 -0.036 0.000 0.785 188 Q N -0.133 119.617 119.800 -0.084 0.000 2.002 188 Q HA -0.165 4.168 4.340 -0.010 0.000 0.204 188 Q C 2.323 178.220 176.000 -0.172 0.000 0.988 188 Q CA 2.083 57.831 55.803 -0.092 0.000 0.843 188 Q CB -1.415 27.284 28.738 -0.065 0.000 0.908 188 Q HN 0.198 nan 8.270 nan 0.000 0.420 189 A N 1.284 123.964 122.820 -0.233 0.000 1.892 189 A HA -0.187 4.127 4.320 -0.010 0.000 0.218 189 A C 2.302 179.381 177.584 -0.842 0.000 1.188 189 A CA 1.435 53.174 52.037 -0.497 0.000 0.631 189 A CB -0.884 17.881 19.000 -0.390 0.000 0.822 189 A HN 0.321 nan 8.150 nan 0.000 0.447 190 L N -0.843 120.114 121.223 -0.443 0.000 2.046 190 L HA -0.224 4.110 4.340 -0.010 0.000 0.208 190 L C 2.589 179.373 176.870 -0.142 0.000 1.077 190 L CA 1.896 56.593 54.840 -0.239 0.000 0.747 190 L CB -0.523 41.499 42.059 -0.061 0.000 0.896 190 L HN 0.434 nan 8.230 nan 0.000 0.432 191 K N -0.923 119.405 120.400 -0.120 0.000 2.148 191 K HA -0.189 4.124 4.320 -0.010 0.000 0.204 191 K C 2.197 178.780 176.600 -0.030 0.000 1.050 191 K CA 1.397 57.657 56.287 -0.045 0.000 0.942 191 K CB -0.457 32.025 32.500 -0.029 0.000 0.724 191 K HN 0.345 nan 8.250 nan 0.000 0.446 192 c N 0.745 119.278 118.600 -0.111 0.000 2.422 192 c HA -0.105 4.459 4.570 -0.010 0.000 0.279 192 c C 2.310 176.473 174.090 0.122 0.000 1.305 192 c CA 0.421 56.732 56.329 -0.029 0.000 1.757 192 c CB -0.914 41.550 42.510 -0.077 0.000 1.962 192 c HN 0.403 nan 8.230 nan 0.000 0.499 193 Y N 1.694 122.050 120.300 0.093 0.000 2.314 193 Y HA -0.067 4.476 4.550 -0.012 0.000 0.293 193 Y C 2.604 178.561 175.900 0.094 0.000 1.129 193 Y CA 1.237 59.398 58.100 0.102 0.000 1.201 193 Y CB -1.158 37.329 38.460 0.046 0.000 0.999 193 Y HN 0.585 nan 8.280 nan 0.000 0.541 194 Q N -0.338 119.586 119.800 0.206 0.000 2.062 194 Q HA -0.074 4.260 4.340 -0.010 0.000 0.196 194 Q C 0.301 176.384 176.000 0.138 0.000 0.967 194 Q CA 0.844 56.735 55.803 0.147 0.000 0.832 194 Q CB -0.412 28.384 28.738 0.098 0.000 0.899 194 Q HN 0.131 nan 8.270 nan 0.000 0.442 195 D N 2.563 123.039 120.400 0.127 0.000 2.412 195 D HA 0.028 4.662 4.640 -0.010 0.000 0.257 195 D C -1.758 174.645 176.300 0.171 0.000 1.217 195 D CA -1.794 52.284 54.000 0.130 0.000 0.897 195 D CB 1.424 42.291 40.800 0.111 0.000 1.132 195 D HN 0.002 nan 8.370 nan 0.000 0.493 196 P HA 0.082 nan 4.420 nan 0.000 0.227 196 P C 1.161 178.647 177.300 0.311 0.000 1.161 196 P CA 0.365 63.606 63.100 0.235 0.000 0.788 196 P CB 0.333 32.162 31.700 0.215 0.000 0.822 197 G N -1.110 107.834 108.800 0.239 0.000 2.848 197 G HA2 -0.086 3.868 3.960 -0.010 0.000 0.208 197 G HA3 -0.086 3.868 3.960 -0.010 0.000 0.208 197 G C 0.013 175.079 174.900 0.276 0.000 1.152 197 G CA 0.070 45.321 45.100 0.251 0.000 0.789 197 G HN 0.400 nan 8.290 nan 0.000 0.531 198 c N 0.066 118.807 118.600 0.236 0.000 2.298 198 c HA 0.634 5.198 4.570 -0.010 0.000 0.323 198 c C 0.531 174.723 174.090 0.171 0.000 1.284 198 c CA -1.118 55.334 56.329 0.204 0.000 1.577 198 c CB 0.073 42.674 42.510 0.152 0.000 2.249 198 c HN 0.179 nan 8.230 nan 0.000 0.497 199 c N 6.703 125.396 118.600 0.156 0.000 2.808 199 c HA 0.415 4.979 4.570 -0.010 0.000 0.261 199 c C -0.269 173.909 174.090 0.146 0.000 1.574 199 c CA -0.501 55.830 56.329 0.004 0.000 1.611 199 c CB -1.848 40.440 42.510 -0.372 0.000 2.726 199 c HN 0.922 nan 8.230 nan 0.000 0.528 200 D N 0.927 121.443 120.400 0.193 0.000 2.210 200 D HA 0.191 4.825 4.640 -0.010 0.000 0.249 200 D C -0.256 176.227 176.300 0.306 0.000 1.062 200 D CA -0.232 53.895 54.000 0.212 0.000 0.891 200 D CB 0.776 41.666 40.800 0.151 0.000 1.186 200 D HN 0.298 nan 8.370 nan 0.000 0.432 201 F N 2.594 122.571 119.950 0.045 0.000 2.606 201 F HA 0.156 4.677 4.527 -0.009 0.000 0.347 201 F C -0.473 175.406 175.800 0.132 0.000 1.207 201 F CA -1.119 56.897 58.000 0.027 0.000 1.306 201 F CB -0.296 38.651 39.000 -0.089 0.000 1.657 201 F HN -0.056 nan 8.300 nan 0.000 0.606 202 V N 3.419 123.483 119.914 0.251 0.000 2.389 202 V HA 0.301 4.415 4.120 -0.010 0.000 0.264 202 V C 0.490 176.696 176.094 0.186 0.000 1.049 202 V CA -0.094 62.283 62.300 0.129 0.000 0.932 202 V CB 0.288 32.158 31.823 0.078 0.000 1.011 202 V HN 0.644 nan 8.190 nan 0.000 0.475 203 T N 1.501 116.070 114.554 0.025 0.000 2.926 203 T HA 0.554 4.898 4.350 -0.010 0.000 0.289 203 T C -0.260 174.483 174.700 0.072 0.000 1.054 203 T CA -0.995 61.140 62.100 0.059 0.000 1.015 203 T CB 1.743 70.573 68.868 -0.064 0.000 1.167 203 T HN 0.684 nan 8.240 nan 0.000 0.526 204 N N 0.376 119.131 118.700 0.092 0.000 2.467 204 N HA 0.266 4.999 4.740 -0.010 0.000 0.262 204 N C 1.067 176.649 175.510 0.119 0.000 1.234 204 N CA -0.888 52.212 53.050 0.084 0.000 0.952 204 N CB 0.698 39.220 38.487 0.059 0.000 1.158 204 N HN 0.653 nan 8.380 nan 0.000 0.463 205 R N 0.598 121.145 120.500 0.079 0.000 2.081 205 R HA -0.151 4.183 4.340 -0.010 0.000 0.235 205 R C 2.008 178.359 176.300 0.086 0.000 1.131 205 R CA 1.489 57.635 56.100 0.077 0.000 0.960 205 R CB -0.826 29.505 30.300 0.052 0.000 0.856 205 R HN 0.758 nan 8.270 nan 0.000 0.436 206 A N 1.193 124.063 122.820 0.083 0.000 1.859 206 A HA -0.274 4.039 4.320 -0.010 0.000 0.217 206 A C 2.082 179.736 177.584 0.117 0.000 1.198 206 A CA 1.675 53.758 52.037 0.077 0.000 0.629 206 A CB -1.001 18.032 19.000 0.055 0.000 0.830 206 A HN 0.486 nan 8.150 nan 0.000 0.446 207 Y N 0.551 120.895 120.300 0.073 0.000 2.128 207 Y HA -0.127 4.415 4.550 -0.012 0.000 0.284 207 Y C 2.692 178.659 175.900 0.111 0.000 1.154 207 Y CA 1.642 59.816 58.100 0.123 0.000 1.149 207 Y CB -0.641 37.920 38.460 0.169 0.000 0.976 207 Y HN 0.327 nan 8.280 nan 0.000 0.505 208 A N 0.544 123.444 122.820 0.133 0.000 1.892 208 A HA -0.219 4.095 4.320 -0.010 0.000 0.218 208 A C 2.327 179.911 177.584 0.001 0.000 1.188 208 A CA 2.255 54.321 52.037 0.048 0.000 0.631 208 A CB -1.200 17.862 19.000 0.104 0.000 0.822 208 A HN 0.613 nan 8.150 nan 0.000 0.447 209 I N -0.661 119.925 120.570 0.026 0.000 2.202 209 I HA -0.229 3.935 4.170 -0.010 0.000 0.242 209 I C 2.991 179.115 176.117 0.012 0.000 1.091 209 I CA 0.995 62.319 61.300 0.041 0.000 1.368 209 I CB -0.344 37.677 38.000 0.035 0.000 1.058 209 I HN 0.366 nan 8.210 nan 0.000 0.410 210 A N 0.699 123.499 122.820 -0.034 0.000 1.873 210 A HA -0.223 4.090 4.320 -0.010 0.000 0.215 210 A C 2.492 180.025 177.584 -0.085 0.000 1.186 210 A CA 2.156 54.171 52.037 -0.038 0.000 0.616 210 A CB -0.924 18.072 19.000 -0.007 0.000 0.823 210 A HN 0.511 nan 8.150 nan 0.000 0.442 211 S N -0.422 115.121 115.700 -0.262 0.000 2.419 211 S HA -0.105 4.359 4.470 -0.010 0.000 0.233 211 S C 1.943 176.501 174.600 -0.070 0.000 1.016 211 S CA 1.692 59.732 58.200 -0.267 0.000 0.974 211 S CB -0.527 62.266 63.200 -0.679 0.000 0.786 211 S HN 0.429 nan 8.310 nan 0.000 0.492 212 S N 1.735 117.444 115.700 0.015 0.000 2.377 212 S HA 0.225 4.689 4.470 -0.010 0.000 0.223 212 S C 1.757 176.443 174.600 0.143 0.000 1.030 212 S CA 0.973 59.255 58.200 0.135 0.000 0.970 212 S CB -0.458 62.931 63.200 0.315 0.000 0.830 212 S HN 0.496 nan 8.310 nan 0.000 0.473 213 I N 1.029 121.699 120.570 0.167 0.000 2.286 213 I HA -0.172 3.992 4.170 -0.010 0.000 0.248 213 I C 1.923 178.066 176.117 0.044 0.000 1.115 213 I CA 1.304 62.697 61.300 0.154 0.000 1.392 213 I CB -0.181 37.858 38.000 0.065 0.000 1.065 213 I HN 0.243 nan 8.210 nan 0.000 0.418 214 I N -0.790 119.779 120.570 -0.002 0.000 2.585 214 I HA -0.154 4.010 4.170 -0.010 0.000 0.254 214 I C 2.317 178.386 176.117 -0.080 0.000 1.129 214 I CA 0.863 62.140 61.300 -0.038 0.000 1.455 214 I CB 0.050 38.035 38.000 -0.024 0.000 1.111 214 I HN 0.029 nan 8.210 nan 0.000 0.433 215 S N -0.443 115.204 115.700 -0.088 0.000 2.458 215 S HA 0.061 4.525 4.470 -0.010 0.000 0.223 215 S C 1.308 175.800 174.600 -0.181 0.000 1.019 215 S CA 0.764 58.889 58.200 -0.124 0.000 0.937 215 S CB 0.175 63.326 63.200 -0.083 0.000 0.788 215 S HN 0.399 nan 8.310 nan 0.000 0.511 216 F N -0.363 119.315 119.950 -0.454 0.000 2.182 216 F HA 0.326 4.846 4.527 -0.012 0.000 0.254 216 F C 1.455 176.958 175.800 -0.495 0.000 0.972 216 F CA -0.217 57.362 58.000 -0.702 0.000 1.182 216 F CB -0.380 37.641 39.000 -1.631 0.000 1.382 216 F HN 0.019 nan 8.300 nan 0.000 0.718 217 Y N 0.886 121.021 120.300 -0.275 0.000 2.145 217 Y HA -0.194 4.350 4.550 -0.010 0.000 0.286 217 Y C 2.376 178.124 175.900 -0.254 0.000 1.145 217 Y CA 2.072 60.021 58.100 -0.253 0.000 1.148 217 Y CB -0.484 37.939 38.460 -0.063 0.000 0.981 217 Y HN 0.080 nan 8.280 nan 0.000 0.507 218 I N -0.107 120.433 120.570 -0.049 0.000 2.113 218 I HA -0.220 3.944 4.170 -0.010 0.000 0.238 218 I C -0.675 175.350 176.117 -0.153 0.000 1.070 218 I CA 1.082 62.330 61.300 -0.088 0.000 1.332 218 I CB -1.509 36.449 38.000 -0.070 0.000 1.044 218 I HN 0.122 nan 8.210 nan 0.000 0.402 219 P HA -0.196 nan 4.420 nan 0.000 0.216 219 P C 1.810 178.946 177.300 -0.273 0.000 1.150 219 P CA 1.291 64.248 63.100 -0.238 0.000 0.843 219 P CB 0.008 31.540 31.700 -0.281 0.000 0.787 220 L N -0.821 120.171 121.223 -0.385 0.000 1.970 220 L HA -0.169 4.165 4.340 -0.010 0.000 0.212 220 L C 2.379 179.140 176.870 -0.183 0.000 1.071 220 L CA 1.806 56.425 54.840 -0.368 0.000 0.751 220 L CB -1.399 40.289 42.059 -0.617 0.000 0.889 220 L HN -0.158 nan 8.230 nan 0.000 0.432 221 L N -1.013 120.132 121.223 -0.130 0.000 2.051 221 L HA -0.303 4.031 4.340 -0.010 0.000 0.214 221 L C 2.458 179.310 176.870 -0.030 0.000 1.076 221 L CA 1.686 56.490 54.840 -0.061 0.000 0.758 221 L CB -0.581 41.442 42.059 -0.061 0.000 0.890 221 L HN 0.326 nan 8.230 nan 0.000 0.433 222 I N -1.020 119.515 120.570 -0.058 0.000 2.163 222 I HA -0.343 3.821 4.170 -0.010 0.000 0.240 222 I C 2.661 178.769 176.117 -0.014 0.000 1.081 222 I CA 1.420 62.711 61.300 -0.016 0.000 1.353 222 I CB -0.224 37.738 38.000 -0.063 0.000 1.054 222 I HN 0.288 nan 8.210 nan 0.000 0.407 223 M N 0.576 120.126 119.600 -0.084 0.000 2.108 223 M HA -0.283 4.190 4.480 -0.010 0.000 0.257 223 M C 2.296 178.559 176.300 -0.062 0.000 1.071 223 M CA 2.123 57.365 55.300 -0.097 0.000 1.093 223 M CB -0.153 32.359 32.600 -0.147 0.000 1.345 223 M HN 0.178 nan 8.290 nan 0.000 0.403 224 I N -0.578 119.972 120.570 -0.033 0.000 2.193 224 I HA -0.289 3.875 4.170 -0.010 0.000 0.240 224 I C 2.204 178.328 176.117 0.013 0.000 1.084 224 I CA 1.236 62.529 61.300 -0.011 0.000 1.365 224 I CB -0.503 37.499 38.000 0.004 0.000 1.064 224 I HN 0.277 nan 8.210 nan 0.000 0.410 225 F N 1.065 120.963 119.950 -0.087 0.000 2.120 225 F HA -0.251 4.270 4.527 -0.009 0.000 0.300 225 F C 2.245 177.979 175.800 -0.110 0.000 1.095 225 F CA 1.670 59.617 58.000 -0.089 0.000 1.249 225 F CB -0.463 38.480 39.000 -0.095 0.000 0.995 225 F HN -0.182 nan 8.300 nan 0.000 0.480 226 V N 0.293 120.065 119.914 -0.236 0.000 2.323 226 V HA -0.222 3.892 4.120 -0.010 0.000 0.244 226 V C 2.762 178.706 176.094 -0.249 0.000 1.041 226 V CA 1.675 63.759 62.300 -0.359 0.000 1.025 226 V CB -1.465 30.232 31.823 -0.212 0.000 0.656 226 V HN 0.463 nan 8.190 nan 0.000 0.451 227 A N -0.346 122.394 122.820 -0.133 0.000 1.978 227 A HA -0.152 4.162 4.320 -0.010 0.000 0.220 227 A C 2.214 179.768 177.584 -0.050 0.000 1.170 227 A CA 1.649 53.648 52.037 -0.064 0.000 0.636 227 A CB -0.506 18.469 19.000 -0.041 0.000 0.810 227 A HN 0.502 nan 8.150 nan 0.000 0.448 228 L N -1.311 119.848 121.223 -0.107 0.000 2.056 228 L HA -0.149 4.184 4.340 -0.010 0.000 0.207 228 L C 2.814 179.648 176.870 -0.060 0.000 1.078 228 L CA 0.888 55.681 54.840 -0.078 0.000 0.749 228 L CB -0.500 41.501 42.059 -0.096 0.000 0.901 228 L HN 0.265 nan 8.230 nan 0.000 0.433 229 R N -0.094 120.270 120.500 -0.226 0.000 2.105 229 R HA -0.114 4.220 4.340 -0.010 0.000 0.239 229 R C 2.167 178.491 176.300 0.039 0.000 1.135 229 R CA 1.029 57.023 56.100 -0.178 0.000 0.967 229 R CB -1.116 28.914 30.300 -0.451 0.000 0.861 229 R HN 0.234 nan 8.270 nan 0.000 0.442 230 V N 0.102 120.053 119.914 0.062 0.000 2.453 230 V HA -0.226 3.888 4.120 -0.010 0.000 0.247 230 V C 2.037 178.158 176.094 0.044 0.000 1.048 230 V CA 1.438 63.798 62.300 0.100 0.000 1.049 230 V CB -0.670 31.202 31.823 0.081 0.000 0.672 230 V HN 0.218 nan 8.190 nan 0.000 0.457 231 Y N 1.738 122.004 120.300 -0.057 0.000 2.145 231 Y HA -0.288 4.256 4.550 -0.010 0.000 0.286 231 Y C 2.710 178.581 175.900 -0.048 0.000 1.145 231 Y CA 2.316 60.378 58.100 -0.063 0.000 1.148 231 Y CB -0.150 38.280 38.460 -0.049 0.000 0.981 231 Y HN 0.164 nan 8.280 nan 0.000 0.507 232 R N 0.841 121.397 120.500 0.093 0.000 2.152 232 R HA -0.132 4.201 4.340 -0.010 0.000 0.232 232 R C 1.826 178.100 176.300 -0.044 0.000 1.117 232 R CA 1.879 57.993 56.100 0.023 0.000 0.981 232 R CB -0.393 29.942 30.300 0.059 0.000 0.870 232 R HN 0.349 nan 8.270 nan 0.000 0.451 233 E N -0.346 119.830 120.200 -0.039 0.000 2.122 233 E HA 0.053 4.397 4.350 -0.010 0.000 0.190 233 E C 1.794 178.337 176.600 -0.095 0.000 0.977 233 E CA 1.122 57.492 56.400 -0.052 0.000 0.820 233 E CB -0.130 29.548 29.700 -0.037 0.000 0.770 233 E HN 0.421 nan 8.360 nan 0.000 0.462 234 A N 1.620 124.335 122.820 -0.175 0.000 2.015 234 A HA -0.157 4.157 4.320 -0.010 0.000 0.219 234 A C 2.093 179.589 177.584 -0.146 0.000 1.163 234 A CA 1.379 53.251 52.037 -0.275 0.000 0.646 234 A CB -0.203 18.441 19.000 -0.595 0.000 0.806 234 A HN 0.067 nan 8.150 nan 0.000 0.448 235 K N -0.131 120.128 120.400 -0.236 0.000 1.991 235 K HA -0.111 4.203 4.320 -0.010 0.000 0.208 235 K C 1.830 178.389 176.600 -0.067 0.000 1.038 235 K CA 1.215 57.388 56.287 -0.191 0.000 0.943 235 K CB -0.333 31.963 32.500 -0.339 0.000 0.736 235 K HN 0.415 nan 8.250 nan 0.000 0.440 236 E N 0.357 120.518 120.200 -0.065 0.000 2.444 236 E HA -0.265 4.079 4.350 -0.010 0.000 0.205 236 E C 1.743 178.333 176.600 -0.016 0.000 1.054 236 E CA 1.149 57.531 56.400 -0.029 0.000 0.873 236 E CB 0.153 29.840 29.700 -0.023 0.000 0.793 236 E HN 0.374 nan 8.360 nan 0.000 0.549 237 Q N 0.030 119.828 119.800 -0.004 0.000 2.423 237 Q HA 0.091 4.425 4.340 -0.010 0.000 0.231 237 Q C 1.335 177.342 176.000 0.012 0.000 0.894 237 Q CA -0.000 55.810 55.803 0.011 0.000 0.938 237 Q CB 0.257 29.015 28.738 0.034 0.000 1.079 237 Q HN 0.357 nan 8.270 nan 0.000 0.552 285 E N 0.895 121.141 120.200 0.077 0.000 2.110 285 E HA -0.085 4.259 4.350 -0.010 0.000 0.193 285 E C 1.455 178.165 176.600 0.183 0.000 0.988 285 E CA 1.126 57.596 56.400 0.115 0.000 0.804 285 E CB -0.092 29.680 29.700 0.120 0.000 0.745 285 E HN 0.552 nan 8.360 nan 0.000 0.458 286 H N 0.331 119.402 119.070 0.001 0.000 2.491 286 H HA 0.023 4.572 4.556 -0.010 0.000 0.290 286 H C 1.806 177.152 175.328 0.030 0.000 1.050 286 H CA 0.738 56.790 56.048 0.006 0.000 1.309 286 H CB 0.346 30.103 29.762 -0.009 0.000 1.392 286 H HN 0.084 nan 8.280 nan 0.000 0.554 287 K N 0.500 120.993 120.400 0.155 0.000 2.167 287 K HA 0.027 4.341 4.320 -0.010 0.000 0.203 287 K C 2.390 179.054 176.600 0.106 0.000 1.052 287 K CA 0.725 57.080 56.287 0.114 0.000 0.956 287 K CB 0.213 32.769 32.500 0.094 0.000 0.735 287 K HN 0.118 nan 8.250 nan 0.000 0.451 288 A N 1.270 124.150 122.820 0.100 0.000 1.968 288 A HA -0.051 4.263 4.320 -0.010 0.000 0.217 288 A C 2.025 179.660 177.584 0.084 0.000 1.169 288 A CA 0.995 53.090 52.037 0.097 0.000 0.638 288 A CB -0.468 18.582 19.000 0.082 0.000 0.812 288 A HN 0.133 nan 8.150 nan 0.000 0.446 289 L N -0.895 120.364 121.223 0.059 0.000 2.217 289 L HA -0.096 4.238 4.340 -0.010 0.000 0.211 289 L C 2.559 179.461 176.870 0.053 0.000 1.107 289 L CA 1.224 56.082 54.840 0.030 0.000 0.783 289 L CB -0.351 41.676 42.059 -0.054 0.000 0.919 289 L HN 0.399 nan 8.230 nan 0.000 0.442 290 K N -0.350 120.094 120.400 0.072 0.000 2.217 290 K HA -0.094 4.220 4.320 -0.010 0.000 0.202 290 K C 1.917 178.571 176.600 0.091 0.000 1.051 290 K CA 1.228 57.567 56.287 0.087 0.000 0.952 290 K CB 0.165 32.723 32.500 0.096 0.000 0.736 290 K HN 0.226 nan 8.250 nan 0.000 0.453 291 T N 1.940 116.556 114.554 0.104 0.000 2.812 291 T HA -0.047 4.297 4.350 -0.010 0.000 0.264 291 T C 1.849 176.624 174.700 0.125 0.000 1.042 291 T CA 0.799 62.972 62.100 0.122 0.000 1.140 291 T CB -0.056 68.912 68.868 0.165 0.000 0.870 291 T HN 0.134 nan 8.240 nan 0.000 0.445 292 L N 0.781 122.075 121.223 0.119 0.000 2.042 292 L HA -0.066 4.268 4.340 -0.010 0.000 0.210 292 L C 3.015 179.932 176.870 0.078 0.000 1.076 292 L CA 1.487 56.391 54.840 0.106 0.000 0.749 292 L CB -1.128 40.983 42.059 0.087 0.000 0.893 292 L HN 0.361 nan 8.230 nan 0.000 0.432 293 G N 0.347 109.189 108.800 0.070 0.000 2.440 293 G HA2 -0.242 3.711 3.960 -0.010 0.000 0.218 293 G HA3 -0.242 3.711 3.960 -0.010 0.000 0.218 293 G C 1.581 176.515 174.900 0.057 0.000 1.154 293 G CA 0.825 45.960 45.100 0.057 0.000 0.767 293 G HN 0.284 nan 8.290 nan 0.000 0.552 294 I N 0.730 121.339 120.570 0.064 0.000 2.179 294 I HA -0.126 4.037 4.170 -0.010 0.000 0.242 294 I C 2.566 178.719 176.117 0.060 0.000 1.088 294 I CA 0.449 61.782 61.300 0.056 0.000 1.357 294 I CB -0.118 37.912 38.000 0.050 0.000 1.051 294 I HN 0.060 nan 8.210 nan 0.000 0.409 295 I N 0.395 121.004 120.570 0.064 0.000 2.194 295 I HA -0.330 3.834 4.170 -0.010 0.000 0.246 295 I C 2.477 178.660 176.117 0.109 0.000 1.093 295 I CA 2.118 63.462 61.300 0.073 0.000 1.355 295 I CB -0.799 37.257 38.000 0.093 0.000 1.046 295 I HN 0.322 nan 8.210 nan 0.000 0.413 296 M N -0.512 119.137 119.600 0.083 0.000 2.349 296 M HA -0.011 4.463 4.480 -0.010 0.000 0.266 296 M C 2.180 178.562 176.300 0.136 0.000 1.076 296 M CA 1.309 56.659 55.300 0.082 0.000 1.126 296 M CB -0.534 32.078 32.600 0.019 0.000 1.392 296 M HN 0.239 nan 8.290 nan 0.000 0.440 297 G N -0.117 108.745 108.800 0.103 0.000 2.396 297 G HA2 -0.084 3.870 3.960 -0.010 0.000 0.214 297 G HA3 -0.084 3.870 3.960 -0.010 0.000 0.214 297 G C 1.432 176.402 174.900 0.116 0.000 1.166 297 G CA 0.405 45.561 45.100 0.092 0.000 0.793 297 G HN 0.281 nan 8.290 nan 0.000 0.533 298 V N 0.518 120.502 119.914 0.116 0.000 2.515 298 V HA -0.087 4.027 4.120 -0.010 0.000 0.250 298 V C 2.286 178.470 176.094 0.149 0.000 1.058 298 V CA 1.549 63.909 62.300 0.100 0.000 1.064 298 V CB -0.633 31.233 31.823 0.072 0.000 0.675 298 V HN 0.372 nan 8.190 nan 0.000 0.461 299 F N 1.629 121.633 119.950 0.091 0.000 2.102 299 F HA -0.211 4.309 4.527 -0.011 0.000 0.298 299 F C 2.441 178.386 175.800 0.242 0.000 1.105 299 F CA 2.302 60.411 58.000 0.181 0.000 1.239 299 F CB -0.483 38.613 39.000 0.160 0.000 0.991 299 F HN 0.111 nan 8.300 nan 0.000 0.474 300 T N 1.816 116.575 114.554 0.342 0.000 2.652 300 T HA -0.208 4.136 4.350 -0.010 0.000 0.267 300 T C 2.106 176.880 174.700 0.124 0.000 1.039 300 T CA 1.918 64.168 62.100 0.249 0.000 1.153 300 T CB -0.738 68.249 68.868 0.198 0.000 0.863 300 T HN 0.260 nan 8.240 nan 0.000 0.428 301 L N 0.281 121.547 121.223 0.071 0.000 2.189 301 L HA -0.128 4.206 4.340 -0.010 0.000 0.214 301 L C 2.537 179.366 176.870 -0.069 0.000 1.097 301 L CA 0.726 55.571 54.840 0.008 0.000 0.764 301 L CB -0.653 41.412 42.059 0.011 0.000 0.900 301 L HN 0.412 nan 8.230 nan 0.000 0.436 302 C N -2.290 116.932 119.300 -0.129 0.000 2.634 302 C HA -0.008 4.446 4.460 -0.010 0.000 0.268 302 C C 2.085 176.766 174.990 -0.515 0.000 1.322 302 C CA -0.148 58.677 59.018 -0.323 0.000 1.737 302 C CB -0.718 26.776 27.740 -0.409 0.000 1.976 302 C HN 0.674 nan 8.230 nan 0.000 0.547 303 W N -1.548 119.596 121.300 -0.259 0.000 2.904 303 W HA 0.254 4.908 4.660 -0.010 0.000 0.265 303 W C 1.946 178.363 176.519 -0.171 0.000 1.138 303 W CA -0.360 56.818 57.345 -0.279 0.000 1.455 303 W CB -0.265 28.962 29.460 -0.388 0.000 0.924 303 W HN -0.031 nan 8.180 nan 0.000 0.619 304 L N 2.242 123.574 121.223 0.183 0.000 2.043 304 L HA -0.084 4.250 4.340 -0.010 0.000 0.212 304 L C -0.843 175.993 176.870 -0.057 0.000 1.075 304 L CA 2.302 57.238 54.840 0.161 0.000 0.752 304 L CB -1.760 40.424 42.059 0.208 0.000 0.891 304 L HN -0.240 nan 8.230 nan 0.000 0.432 305 P HA -0.239 nan 4.420 nan 0.000 0.214 305 P C 1.845 178.766 177.300 -0.632 0.000 1.163 305 P CA 1.611 64.270 63.100 -0.735 0.000 0.883 305 P CB -0.340 30.544 31.700 -1.361 0.000 0.788 306 F N -1.029 118.603 119.950 -0.531 0.000 2.202 306 F HA -0.161 4.360 4.527 -0.010 0.000 0.301 306 F C 1.741 177.302 175.800 -0.398 0.000 1.082 306 F CA 1.432 59.216 58.000 -0.361 0.000 1.313 306 F CB -0.578 38.254 39.000 -0.278 0.000 1.024 306 F HN -0.219 nan 8.300 nan 0.000 0.495 307 F N -0.272 119.563 119.950 -0.191 0.000 2.569 307 F HA 0.039 4.559 4.527 -0.011 0.000 0.295 307 F C 1.981 177.722 175.800 -0.098 0.000 1.115 307 F CA 0.405 58.245 58.000 -0.267 0.000 1.450 307 F CB -0.251 38.371 39.000 -0.631 0.000 1.107 307 F HN -0.085 nan 8.300 nan 0.000 0.563 308 L N -0.114 121.129 121.223 0.034 0.000 2.005 308 L HA -0.157 4.177 4.340 -0.010 0.000 0.207 308 L C 2.580 179.386 176.870 -0.107 0.000 1.072 308 L CA 1.315 56.164 54.840 0.015 0.000 0.744 308 L CB -0.798 41.241 42.059 -0.033 0.000 0.895 308 L HN 0.124 nan 8.230 nan 0.000 0.433 309 V N -3.043 116.709 119.914 -0.271 0.000 3.078 309 V HA -0.162 3.952 4.120 -0.010 0.000 0.265 309 V C 1.803 177.697 176.094 -0.334 0.000 1.122 309 V CA 1.974 64.058 62.300 -0.359 0.000 1.141 309 V CB -0.872 30.608 31.823 -0.572 0.000 0.735 309 V HN 0.406 nan 8.190 nan 0.000 0.498 310 N N 0.606 119.142 118.700 -0.273 0.000 2.250 310 N HA 0.118 4.852 4.740 -0.010 0.000 0.181 310 N C 1.552 177.092 175.510 0.050 0.000 1.017 310 N CA 1.560 54.569 53.050 -0.070 0.000 0.866 310 N CB -0.291 38.073 38.487 -0.205 0.000 0.985 310 N HN 0.587 nan 8.380 nan 0.000 0.429 311 I N -0.670 119.937 120.570 0.062 0.000 2.500 311 I HA -0.138 4.025 4.170 -0.010 0.000 0.252 311 I C 1.619 177.778 176.117 0.071 0.000 1.142 311 I CA 0.428 61.776 61.300 0.080 0.000 1.451 311 I CB 0.027 38.066 38.000 0.065 0.000 1.093 311 I HN -0.005 nan 8.210 nan 0.000 0.430 312 V N 0.905 120.844 119.914 0.041 0.000 2.427 312 V HA -0.230 3.883 4.120 -0.010 0.000 0.248 312 V C 2.066 178.231 176.094 0.119 0.000 1.051 312 V CA 1.631 63.976 62.300 0.075 0.000 1.048 312 V CB -0.750 31.080 31.823 0.012 0.000 0.666 312 V HN 0.477 nan 8.190 nan 0.000 0.456 313 N N 0.042 118.802 118.700 0.101 0.000 2.453 313 N HA -0.094 4.639 4.740 -0.010 0.000 0.183 313 N C 1.697 177.266 175.510 0.099 0.000 1.041 313 N CA 0.993 54.117 53.050 0.123 0.000 0.900 313 N CB 0.220 38.829 38.487 0.203 0.000 0.961 313 N HN 0.347 nan 8.380 nan 0.000 0.443 314 V N 0.576 120.558 119.914 0.113 0.000 2.453 314 V HA -0.172 3.942 4.120 -0.010 0.000 0.247 314 V C 1.906 178.078 176.094 0.130 0.000 1.048 314 V CA 1.155 63.518 62.300 0.105 0.000 1.049 314 V CB -0.520 31.364 31.823 0.103 0.000 0.672 314 V HN 0.191 nan 8.190 nan 0.000 0.457 315 F N 0.900 120.855 119.950 0.007 0.000 2.128 315 F HA 0.110 4.629 4.527 -0.013 0.000 0.295 315 F C 1.003 176.805 175.800 0.003 0.000 1.100 315 F CA 1.304 59.304 58.000 0.000 0.000 1.260 315 F CB 0.197 39.193 39.000 -0.007 0.000 1.009 315 F HN 0.236 nan 8.300 nan 0.000 0.476 316 N N -0.055 118.566 118.700 -0.132 0.000 2.478 316 N HA 0.204 4.938 4.740 -0.010 0.000 0.291 316 N C -0.050 175.432 175.510 -0.047 0.000 1.090 316 N CA -0.426 52.496 53.050 -0.213 0.000 0.911 316 N CB 1.344 39.647 38.487 -0.306 0.000 1.546 316 N HN 0.110 nan 8.380 nan 0.000 0.500 317 R N 1.058 121.533 120.500 -0.042 0.000 2.307 317 R HA 0.074 4.408 4.340 -0.010 0.000 0.199 317 R C -0.347 175.962 176.300 0.014 0.000 1.000 317 R CA 0.611 56.714 56.100 0.005 0.000 1.023 317 R CB 0.432 30.730 30.300 -0.003 0.000 0.908 317 R HN 0.507 nan 8.270 nan 0.000 0.473 318 D N -0.137 120.259 120.400 -0.007 0.000 2.433 318 D HA 0.003 4.636 4.640 -0.010 0.000 0.211 318 D C 1.102 177.409 176.300 0.011 0.000 1.114 318 D CA 0.058 54.061 54.000 0.005 0.000 0.837 318 D CB 0.467 41.264 40.800 -0.006 0.000 0.984 318 D HN 0.050 nan 8.370 nan 0.000 0.505 319 L N 0.666 121.896 121.223 0.012 0.000 2.610 319 L HA 0.078 4.412 4.340 -0.010 0.000 0.232 319 L C -0.149 176.723 176.870 0.005 0.000 1.149 319 L CA 0.456 55.309 54.840 0.022 0.000 0.872 319 L CB 0.404 42.498 42.059 0.058 0.000 0.992 319 L HN -0.268 nan 8.230 nan 0.000 0.447 320 V N -0.319 119.590 119.914 -0.010 0.000 2.823 320 V HA 0.325 4.438 4.120 -0.010 0.000 0.296 320 V C -2.449 173.600 176.094 -0.074 0.000 1.250 320 V CA -1.069 61.184 62.300 -0.079 0.000 0.939 320 V CB 2.396 34.138 31.823 -0.134 0.000 1.062 320 V HN -0.019 nan 8.190 nan 0.000 0.433 321 P HA 0.387 nan 4.420 nan 0.000 0.285 321 P C 0.335 177.520 177.300 -0.190 0.000 1.259 321 P CA -0.277 62.737 63.100 -0.144 0.000 0.794 321 P CB 0.833 32.418 31.700 -0.190 0.000 0.940 322 D N 1.955 122.376 120.400 0.036 0.000 2.149 322 D HA -0.198 4.435 4.640 -0.010 0.000 0.194 322 D C 1.805 178.168 176.300 0.105 0.000 1.001 322 D CA 1.451 55.530 54.000 0.132 0.000 0.849 322 D CB -0.312 40.581 40.800 0.154 0.000 0.939 322 D HN 0.643 nan 8.370 nan 0.000 0.449 323 W N 1.463 122.820 121.300 0.095 0.000 2.350 323 W HA -0.145 4.510 4.660 -0.009 0.000 0.289 323 W C 1.684 178.202 176.519 -0.003 0.000 1.215 323 W CA 0.076 57.452 57.345 0.052 0.000 1.236 323 W CB -0.925 28.540 29.460 0.008 0.000 1.130 323 W HN -0.037 nan 8.180 nan 0.000 0.541 324 L N 0.061 120.583 121.223 -1.168 0.000 2.313 324 L HA 0.098 4.431 4.340 -0.010 0.000 0.214 324 L C 2.293 178.784 176.870 -0.632 0.000 1.119 324 L CA 1.441 55.485 54.840 -1.325 0.000 0.809 324 L CB -1.056 40.079 42.059 -1.540 0.000 0.933 324 L HN -0.108 nan 8.230 nan 0.000 0.449 325 F N -1.683 118.081 119.950 -0.310 0.000 2.187 325 F HA -0.148 4.372 4.527 -0.011 0.000 0.295 325 F C 2.252 178.113 175.800 0.103 0.000 1.091 325 F CA 1.278 59.244 58.000 -0.058 0.000 1.308 325 F CB 0.061 39.048 39.000 -0.022 0.000 1.030 325 F HN -0.157 nan 8.300 nan 0.000 0.487 326 V N -0.203 119.925 119.914 0.358 0.000 2.343 326 V HA -0.318 3.796 4.120 -0.010 0.000 0.247 326 V C 2.467 178.831 176.094 0.449 0.000 1.051 326 V CA 1.748 64.319 62.300 0.450 0.000 1.036 326 V CB -1.203 30.865 31.823 0.409 0.000 0.654 326 V HN 0.387 nan 8.190 nan 0.000 0.451 327 A N -0.526 122.427 122.820 0.221 0.000 1.858 327 A HA -0.177 4.137 4.320 -0.010 0.000 0.216 327 A C 2.158 179.849 177.584 0.178 0.000 1.190 327 A CA 1.790 53.920 52.037 0.155 0.000 0.617 327 A CB -0.814 18.198 19.000 0.021 0.000 0.827 327 A HN 0.493 nan 8.150 nan 0.000 0.443 328 F N -0.163 119.823 119.950 0.060 0.000 2.161 328 F HA -0.226 4.295 4.527 -0.011 0.000 0.300 328 F C 2.436 178.184 175.800 -0.086 0.000 1.089 328 F CA 1.269 59.256 58.000 -0.022 0.000 1.282 328 F CB -0.267 38.692 39.000 -0.069 0.000 1.010 328 F HN 0.383 nan 8.300 nan 0.000 0.485 329 N N -0.714 118.118 118.700 0.220 0.000 2.166 329 N HA -0.213 4.520 4.740 -0.010 0.000 0.186 329 N C 1.521 176.570 175.510 -0.767 0.000 1.019 329 N CA 1.097 53.958 53.050 -0.315 0.000 0.856 329 N CB -0.176 38.234 38.487 -0.129 0.000 0.993 329 N HN 0.203 nan 8.380 nan 0.000 0.426 330 W N 0.649 121.785 121.300 -0.274 0.000 2.518 330 W HA 0.074 4.728 4.660 -0.010 0.000 0.273 330 W C 1.914 178.317 176.519 -0.194 0.000 1.247 330 W CA -0.245 57.013 57.345 -0.145 0.000 1.288 330 W CB -0.376 29.128 29.460 0.075 0.000 1.107 330 W HN 0.141 nan 8.180 nan 0.000 0.586 331 L N 0.818 122.018 121.223 -0.037 0.000 2.012 331 L HA -0.003 4.331 4.340 -0.010 0.000 0.210 331 L C 2.287 178.886 176.870 -0.452 0.000 1.073 331 L CA 2.651 57.414 54.840 -0.127 0.000 0.748 331 L CB -1.414 40.618 42.059 -0.044 0.000 0.891 331 L HN 0.021 nan 8.230 nan 0.000 0.431 332 G N -1.638 106.577 108.800 -0.976 0.000 2.442 332 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.219 332 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.219 332 G C 1.529 175.772 174.900 -1.095 0.000 1.141 332 G CA 1.150 45.072 45.100 -1.964 0.000 0.763 332 G HN 0.573 nan 8.290 nan 0.000 0.554 333 Y N 0.851 120.777 120.300 -0.624 0.000 2.200 333 Y HA -0.028 4.516 4.550 -0.010 0.000 0.290 333 Y C 3.221 179.055 175.900 -0.109 0.000 1.137 333 Y CA 0.324 58.274 58.100 -0.250 0.000 1.163 333 Y CB -0.036 38.255 38.460 -0.281 0.000 0.988 333 Y HN 0.277 nan 8.280 nan 0.000 0.518 334 A N 0.509 123.369 122.820 0.066 0.000 2.024 334 A HA -0.285 4.029 4.320 -0.010 0.000 0.220 334 A C 1.792 179.394 177.584 0.030 0.000 1.164 334 A CA 1.873 53.959 52.037 0.082 0.000 0.643 334 A CB -1.053 17.996 19.000 0.081 0.000 0.806 334 A HN 0.617 nan 8.150 nan 0.000 0.451 335 N N 0.149 118.824 118.700 -0.041 0.000 2.192 335 N HA -0.152 4.581 4.740 -0.010 0.000 0.188 335 N C 1.541 177.115 175.510 0.107 0.000 1.013 335 N CA 1.683 54.742 53.050 0.014 0.000 0.863 335 N CB -0.204 38.271 38.487 -0.020 0.000 0.990 335 N HN 0.333 nan 8.380 nan 0.000 0.430 336 S N -1.135 114.648 115.700 0.138 0.000 2.507 336 S HA 0.061 4.524 4.470 -0.010 0.000 0.235 336 S C 1.500 176.153 174.600 0.089 0.000 0.988 336 S CA 0.753 59.040 58.200 0.145 0.000 0.944 336 S CB -0.075 63.219 63.200 0.156 0.000 0.762 336 S HN 0.591 nan 8.310 nan 0.000 0.526 337 A N 0.162 123.020 122.820 0.063 0.000 2.197 337 A HA 0.358 4.672 4.320 -0.010 0.000 0.210 337 A C 1.809 179.387 177.584 -0.009 0.000 1.180 337 A CA -0.001 52.054 52.037 0.030 0.000 0.846 337 A CB -0.215 18.810 19.000 0.041 0.000 0.884 337 A HN 0.417 nan 8.150 nan 0.000 0.487 338 M N -0.050 119.544 119.600 -0.010 0.000 2.156 338 M HA -0.110 4.364 4.480 -0.010 0.000 0.264 338 M C 1.789 178.005 176.300 -0.139 0.000 1.067 338 M CA 1.384 56.654 55.300 -0.049 0.000 1.131 338 M CB -0.369 32.219 32.600 -0.020 0.000 1.368 338 M HN 0.386 nan 8.290 nan 0.000 0.416 339 N N 0.160 118.758 118.700 -0.169 0.000 2.036 339 N HA -0.137 4.597 4.740 -0.010 0.000 0.195 339 N C -1.011 174.068 175.510 -0.719 0.000 1.037 339 N CA 1.612 54.396 53.050 -0.443 0.000 0.855 339 N CB -1.832 36.469 38.487 -0.310 0.000 1.033 339 N HN 0.188 nan 8.380 nan 0.000 0.423 340 P HA -0.103 nan 4.420 nan 0.000 0.216 340 P C 1.407 178.582 177.300 -0.209 0.000 1.153 340 P CA 0.974 63.959 63.100 -0.191 0.000 0.858 340 P CB 0.030 31.663 31.700 -0.112 0.000 0.789 341 I N -0.834 119.622 120.570 -0.189 0.000 2.087 341 I HA -0.291 3.873 4.170 -0.010 0.000 0.240 341 I C 2.318 178.371 176.117 -0.107 0.000 1.054 341 I CA 1.761 62.987 61.300 -0.123 0.000 1.311 341 I CB -0.748 37.199 38.000 -0.088 0.000 1.024 341 I HN -0.136 nan 8.210 nan 0.000 0.402 342 I N -0.428 120.023 120.570 -0.199 0.000 2.315 342 I HA -0.340 3.824 4.170 -0.010 0.000 0.251 342 I C 2.174 178.250 176.117 -0.068 0.000 1.125 342 I CA 1.726 62.932 61.300 -0.157 0.000 1.392 342 I CB -0.532 37.338 38.000 -0.218 0.000 1.065 342 I HN 0.268 nan 8.210 nan 0.000 0.424 343 Y N -0.735 119.527 120.300 -0.064 0.000 2.509 343 Y HA -0.155 4.389 4.550 -0.011 0.000 0.293 343 Y C 2.649 178.585 175.900 0.060 0.000 1.133 343 Y CA -0.152 57.841 58.100 -0.179 0.000 1.283 343 Y CB -0.389 37.667 38.460 -0.673 0.000 1.001 343 Y HN 0.244 nan 8.280 nan 0.000 0.555 344 C N 0.042 119.521 119.300 0.298 0.000 2.422 344 C HA -0.139 4.314 4.460 -0.010 0.000 0.286 344 C C 2.577 177.701 174.990 0.223 0.000 1.412 344 C CA 0.657 59.875 59.018 0.333 0.000 1.786 344 C CB -1.152 26.731 27.740 0.239 0.000 1.835 344 C HN 0.514 nan 8.230 nan 0.000 0.533 345 R N 0.866 121.469 120.500 0.172 0.000 2.103 345 R HA -0.114 4.219 4.340 -0.010 0.000 0.242 345 R C 1.414 177.810 176.300 0.159 0.000 1.142 345 R CA 1.316 57.501 56.100 0.142 0.000 0.960 345 R CB -0.377 29.996 30.300 0.121 0.000 0.858 345 R HN 0.514 nan 8.270 nan 0.000 0.439 346 S N 0.322 116.149 115.700 0.212 0.000 2.580 346 S HA 0.109 4.573 4.470 -0.010 0.000 0.274 346 S C -1.853 172.858 174.600 0.184 0.000 1.329 346 S CA -1.588 56.740 58.200 0.214 0.000 1.036 346 S CB 1.272 64.669 63.200 0.327 0.000 0.919 346 S HN -0.111 nan 8.310 nan 0.000 0.515 347 P HA 0.072 nan 4.420 nan 0.000 0.224 347 P C 0.464 177.778 177.300 0.022 0.000 1.157 347 P CA 0.649 63.790 63.100 0.069 0.000 0.799 347 P CB 0.065 31.790 31.700 0.042 0.000 0.809 348 D N -0.529 119.861 120.400 -0.017 0.000 2.084 348 D HA -0.120 4.514 4.640 -0.010 0.000 0.196 348 D C 1.852 177.989 176.300 -0.272 0.000 0.985 348 D CA 1.164 55.072 54.000 -0.154 0.000 0.826 348 D CB -1.135 39.523 40.800 -0.237 0.000 0.978 348 D HN 0.151 nan 8.370 nan 0.000 0.456 349 F N 1.028 120.819 119.950 -0.265 0.000 2.102 349 F HA -0.091 4.430 4.527 -0.010 0.000 0.298 349 F C 2.695 178.050 175.800 -0.741 0.000 1.105 349 F CA 1.033 58.642 58.000 -0.651 0.000 1.239 349 F CB -0.183 38.552 39.000 -0.442 0.000 0.991 349 F HN -0.181 nan 8.300 nan 0.000 0.474 350 R N 0.742 121.267 120.500 0.041 0.000 2.097 350 R HA -0.210 4.124 4.340 -0.010 0.000 0.236 350 R C 2.228 178.584 176.300 0.093 0.000 1.135 350 R CA 1.979 58.202 56.100 0.205 0.000 0.934 350 R CB -0.250 30.162 30.300 0.187 0.000 0.846 350 R HN 0.170 nan 8.270 nan 0.000 0.431 351 K N -0.492 119.914 120.400 0.009 0.000 2.015 351 K HA -0.220 4.093 4.320 -0.010 0.000 0.216 351 K C 2.079 178.659 176.600 -0.033 0.000 1.052 351 K CA 1.868 58.148 56.287 -0.012 0.000 0.937 351 K CB -0.301 32.172 32.500 -0.046 0.000 0.719 351 K HN 0.265 nan 8.250 nan 0.000 0.446 352 A N 0.698 123.432 122.820 -0.143 0.000 1.969 352 A HA -0.115 4.199 4.320 -0.010 0.000 0.218 352 A C 1.892 179.459 177.584 -0.028 0.000 1.169 352 A CA 1.153 53.098 52.037 -0.153 0.000 0.635 352 A CB -0.577 18.243 19.000 -0.301 0.000 0.810 352 A HN 0.178 nan 8.150 nan 0.000 0.445 353 F N 0.582 120.587 119.950 0.092 0.000 2.171 353 F HA -0.086 4.434 4.527 -0.011 0.000 0.300 353 F C 2.255 178.095 175.800 0.066 0.000 1.090 353 F CA 1.353 59.412 58.000 0.099 0.000 1.293 353 F CB -0.387 38.689 39.000 0.127 0.000 1.013 353 F HN 0.196 nan 8.300 nan 0.000 0.486 354 K N -0.047 120.488 120.400 0.226 0.000 2.076 354 K HA -0.057 4.257 4.320 -0.010 0.000 0.204 354 K C 2.166 178.821 176.600 0.091 0.000 1.051 354 K CA 0.770 57.140 56.287 0.139 0.000 0.949 354 K CB -0.232 32.332 32.500 0.108 0.000 0.726 354 K HN 0.165 nan 8.250 nan 0.000 0.443 355 R N 1.218 121.757 120.500 0.066 0.000 2.122 355 R HA -0.164 4.170 4.340 -0.010 0.000 0.236 355 R C 2.406 178.740 176.300 0.057 0.000 1.129 355 R CA 1.694 57.819 56.100 0.043 0.000 0.925 355 R CB -0.906 29.404 30.300 0.017 0.000 0.850 355 R HN 0.132 nan 8.270 nan 0.000 0.431 356 L N 0.763 122.034 121.223 0.080 0.000 2.189 356 L HA -0.177 4.157 4.340 -0.010 0.000 0.214 356 L C 1.554 178.475 176.870 0.086 0.000 1.097 356 L CA 0.953 55.847 54.840 0.091 0.000 0.764 356 L CB -0.259 41.884 42.059 0.140 0.000 0.900 356 L HN 0.211 nan 8.230 nan 0.000 0.436 357 L N -0.056 121.223 121.223 0.093 0.000 2.928 357 L HA 0.384 4.718 4.340 -0.010 0.000 0.236 357 L C 0.968 177.870 176.870 0.054 0.000 1.290 357 L CA -0.437 54.446 54.840 0.073 0.000 1.099 357 L CB -0.577 41.530 42.059 0.081 0.000 1.437 357 L HN 0.240 nan 8.230 nan 0.000 0.493 358 A N 0.000 122.848 122.820 0.046 0.000 2.254 358 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 358 A CA 0.000 52.058 52.037 0.035 0.000 0.836 358 A CB 0.000 19.017 19.000 0.029 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486